Supplementary Table 1. ECD Data of Neurokinin a B92+ Ions

Supplementary Table 1. ECD data of neurokinin A b92+ ions.

m/z
(observed) / Charge state / Molecular weight (M+) / m/z (Theoretical) / Error (ppm) / Peak assignment
265.1533 / 1 / 265.1533 / 265.1533 / 0 / •HK (y-b ion)
283.1877 / 1 / 283.1877 / 283.1877 / 0 / c2
320.2208 / 1 / 320.2208 / 320.2207 / 0.3 / LHK (-NH2) (z-a ion)
328.5086 / 3 / 983.51015 / ω
337.2472 / 1 / 337.2472 / 337.2472 / 0 / LHK (+H) (z-a ion)
338.206 / 1 / 338.206 / 338.2061 / -0.3 / a3• (-H2)
363.2265 / 1 / 363.2265 / 363.2265 / 0 / LHK (z-b ion)
377.242 / 1 / 377.242 / 377.2421 / -0.3 / LGHK (-NH2) (z-a ion)
381.2608 / 1 / 381.2608 / 381.2609 / -0.3 / LHK (+H) (z-c ion)
384.2354 / 1 / 384.2354 / 384.2354 / 0 / c3
394.2687 / 1 / 394.2687 / 394.2687 / 0 / GLHK (+H) (z-a ion)
420.2479 / 1 / 420.2479 / 420.248 / -0.2 / GLHK (z-b ion)
435.2589 / 1 / 435.2589 / 435.2589 / 0 / •GLHK (y-b ion)
438.2823 / 1 / 438.2823 / 438.2823 / 0 / GLHK (+H) (z-c ion)
463.2538 / 1 / 463.2538
465.2695 / 1 / 465.2695
476.3106 / 1 / 476.3106 / 476.3106 / 0 / VGLHK (-NH2) (z-a ion)
484.2534 / 2 / 967.498975 / 967.4996 / -0.6 / b9-H2O
485.3123 / 1 / 485.3123
489.2707 / 1 / 489.2707 / 489.2708 / -0.2 / z5
492.1288 / 1 / 492.1288
493.2587 / 2 / 985.509575 / 985.5102 / -0.6 / b92+
493.4979 / 1 / 493.4979
499.2624 / 1 / 499.2624 / 499.2623 / 0.2 / c4
514.213 / 1 / 514.213
519.3164 / 1 / 519.3164 / 519.3164 / 0 / VGLHK (z-b ion)
534.3274 / 1 / 534.3274 / 534.3273 / 0.2 / •VGLHK (y-b ion)
537.3509 / 1 / 537.3509 / 537.3507 / 0.4 / VGLHK (+H) (z-c ion)
560.3082 / 1 / 560.3082
567.3166 / 1 / 567.3166
584.3428 / 1 / 584.3428
586.2944 / 1 / 586.2944 / 586.2944 / 0 / c5
612.3463 / 1 / 612.3463 / 612.3464 / -0.2 / LHKTD (y-c ion)
623.3794 / 1 / 623.3794 / 623.379 / 0.6 / FVGLHK (-NH2) (z-a ion)
624.2986 / 1 / 624.2986 / 624.2988 / -0.3 / TDSFVG (linear) (y-c ion)
626.3535 / 1 / 626.3535 / 626.3535 / 0 / FVGLHK (-(CH2)3NH2,+H) (z-c ion)
640.4057 / 1 / 640.4057 / 640.4055 / 0.3 / FVGLHK (+H) (z-a ion)
666.3848 / 1 / 666.3848 / 666.3848 / 0 / FVGLHK (z-b ion)
680.3516 / 1 / 680.3516 / 680.3514 / 0.3 / SFVGLHK (-OH,-CH2CH(CH3)2,+H) (z-b ion)
684.4191 / 1 / 684.4191 / 684.4192 / -0.1 / FVGLHK (+H) (z-c ion)
694.377 / 1 / 694.377 / 694.377 / 0 / TDSFVGL (+H) linear (y-a ion)
697.3543 / 1 / 697.3543
699.3794 / 1 / 699.3794 / 699.3789 / 0.7 / LHKTDS (y-c ion)
705.3455 / 1 / 705.3455 / 705.3454 / 0.1 / z7
708.4042 / 1 / 708.4042 / 708.4039 / 0.4 / VGLHKTD (z-a ion)
710.411 / 1 / 710.411 / 710.411 / 0 / SFVGLHK (-NH2) (z-a ion)
723.3575 / 1 / 723.3575
733.3626 / 1 / 733.3626 / 733.3628 / -0.3 / c6
736.4144 / 1 / 736.4144 / 736.4141 / 0.4 / SFVGLHK (-OH) (z-b ion)
753.4159 / 1 / 753.4159 / 753.4168 / -1.2 / SFVGLHK (z-b ion)
768.438 / 1 / 768.438
771.4516 / 1 / 771.4516 / 771.4512 / 0.5 / SFVGLHK (+H) (z-c ion)
779.42 / 1 / 779.42
786.4142 / 1 / 786.4142 / 786.4145 / -0.4 / LHKTDSF (z-a ion)
796.4119 / 1 / 796.4119
810.402 / 1 / 810.402
814.4218 / 1 / 814.4218 / 814.4211 / 0.9 / c7-H2O
824.454 / 1 / 824.454
830.3919 / 1 / 830.3919
832.432 / 1 / 832.432 / 832.4317 / 0.4 / c7
843.4365 / 1 / 843.4365 / 843.4359 / 0.7 / GLHKTDSF (z-a ion)
848.4513 / 1 / 848.4513 / 848.4512 / 0.1 / y8
850.4681 / 1 / 850.4681
858.4467 / 1 / 858.4467 / 858.4468 / -0.1 / GLHKTDSF (one double bond) (y-a ion)
861.4101 / 1 / 861.4101
866.4644 / 1 / 866.4644
868.4438 / 1 / 868.4438 / 868.4438 / 0 / DSFVGLHK (z-b ion)
870.4353 / 1 / 870.4353 / 870.4356 / -0.3 / b9-His side chain,-NH2,-H2O
878.4366 / 1 / 878.4366
883.4914 / 1 / 883.4914
886.4546 / 1 / 886.4546 / 886.4543 / 0.3 / b9-His side chain,-H2O
895.4184 / 1 / 895.4184 / 895.4182 / 0.2 / b9-Lys side chain,-H2O
904.4649 / 1 / 904.4649 / 904.4649 / 0 / b9-His side chain
908.4867 / 1 / 908.4867 / 908.4863 / 0.4 / b9-Asp side chain,-H2O
913.4291 / 1 / 913.4291 / 913.4288 / 0.3 / b9-Lys side chain
926.4368 / 1 / 926.4368 / 926.4367 / 0.1 / b9-(CH2)3NH2
926.497 / 1 / 926.497 / 926.4969 / 0.1 / b9-Asp side chain
940.5131 / 1 / 940.5131 / 940.5125 / 0.6 / b9-COOH
943.4633 / 1 / 943.4633 / 943.4632 / 0.1 / b9-CH2(CH3)2 ,+H
951.4812 / 1 / 951.4812 / 951.4809 / 0.3 / b9-H2O,-NH2
958.5233 / 1 / 958.5233 / 958.5231 / 0.2 / a9
967.5005 / 1 / 967.5005 / 967.4996 / 0.9 / b9-H2O
985.5104 / 1 / 985.5104 / 985.5102 / 0.2 / b9

Supplementary Table 2. ECD data of neurokinin A b82+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error (ppm) / Peak assignment
281.1846 / 1 / 281.1846 / 281.1846 / 0.0 / GHK (+H) (z-a ion)
283.1877 / 1 / 283.1877 / 283.1877 / 0.0 / c2
290.8127 / 3 / 870.42245 / ω
307.1639 / 1 / 307.1639 / 307.1639 / 0.0 / GHK (z-b ion)
322.1748 / 1 / 322.1748 / 322.1748 / 0.0 / •GHK (y-b ion)
325.1983 / 1 / 325.1983 / 325.1983 / 0.0 / GHK (+H) (z-c ion)
363.2264 / 1 / 363.2264 / 363.2265 / -0.3 / VGHK (-NH2) (z-a ion)
365.2421 / 1 / 365.2421
380.2531 / 1 / 380.2531 / 380.253 / 0.3 / VGHK (+H) (z-a ion)
384.2354 / 1 / 384.2354 / 384.2354 / 0.0 / c3
406.2323 / 1 / 406.2323 / 406.2323 / 0.0 / VGHK (z-b ion)
422.7192 / 2 / 844.430575 / 844.4312 / -0.7 / b8 -CO
424.2668 / 1 / 424.2668 / 424.2667 / 0.2 / VGHK (+H) (z-c ion)
427.7113 / 2 / 854.414775 / 854.4155 / -0.8 / b8 -H2O
436.7166 / 2 / 872.425375 / 872.4261 / -0.8 / b82+
459.2602 / 1 / 459.2602
481.2516 / 1 / 481.2516 / 481.2517 / -0.2 / c4 -H2O
482.2356 / 1 / 482.2356 / 482.2358 / -0.4 / b4
499.2623 / 1 / 499.2623 / 499.2623 / 0.0 / c4
509.2874 / 1 / 509.2874 / 509.2872 / 0.4 / FVGHK (-NH2,-H) (z-a ion)
509.3109 / 1 / 509.3109 / 509.3109 / 0.0 / FVGHK (+H) -H2O (z-a ion)
510.2951 / 1 / 510.2951 / 510.295 / 0.2 / FVGHK (-NH2) (z-a ion)
527.3214 / 1 / 527.3214 / 527.3215 / -0.2 / FVGHK (+H) (z-a ion)
539.2574 / 1 / 539.2574 / 539.2572 / 0.4 / GHKTD (y-b ion)
553.3007 / 1 / 553.3007 / 553.3007 / 0.0 / FVGHK (z-b ion)
568.2837 / 1 / 568.2837 / 568.2838 / -0.2 / c5 -H2O
569.3321 / 1 / 569.3321
571.335 / 1 / 571.335 / 571.3351 / -0.2 / FVGHK (+H) (z-c ion)
586.2943 / 1 / 586.2943 / 586.2944 / -0.2 / c5
596.343 / 1 / 596.343 / 596.3429 / 0.2 / SFVGHK (+H) -H2O (z-a ion)
597.3272 / 1 / 597.3272 / 597.3269 / 0.5 / SFVGHK (-NH2) (z-a ion)
602.2567 / 1 / 602.2567 / 602.2569 / -0.3 / y7 -Lys,Asp side chains,-H2
614.3535 / 1 / 614.3535 / 614.3535 / 0.0 / SFVGHK (+H) (z-a ion)
621.3232 / 1 / 621.3232 / 621.3229 / 0.5 / VGHKTD -H2O (z-c ion)
623.3301 / 1 / 623.3301 / 623.33 / 0.2 / SFVGHK (-OH) (z-b ion)
640.3328 / 1 / 640.3328 / 640.3327 / 0.2 / SFVGHK (z-b ion)
641.3418 / 1 / 641.3418 / 641.3416 / 0.3 / SFVGHK (+H) (z-b ion)
666.3362 / 1 / 666.3362 / 666.3358 / 0.6 / FVGHKT (-H3) (z-a ion)
682.315 / 1 / 682.315 / 682.3155 / -0.7 / VGHKTDS (-CH2CH2NH2) (y-b ion)
688.3411 / 1 / 688.3411 / 688.3413 / -0.3 / a6• -H
701.3251 / 1 / 701.3251 / 701.3253 / -0.3 / b6 -NH3,+H
711.3696 / 1 / 711.3696 / 711.3699 / -0.4 / SFVGHKT (-CH2OH) (z-b ion)
715.3524 / 1 / 715.3524 / 715.3522 / 0.3 / c6 -H2O
719.3725 / 1 / 719.3725 / 719.3723 / 0.3 / y7 -O
730.3521 / 1 / 730.3521 / 730.3519 / 0.3 / GHKTDSF (z-a ion)
733.3628 / 1 / 733.3628 / 733.3628 / 0.0 / c6
735.3673 / 1 / 735.3673 / 735.3672 / 0.1 / y7
745.3627 / 1 / 745.3627 / 745.3627 / 0.0 / a7• -CH(CH3)2
747.3421 / 1 / 747.3421
753.3806 / 1 / 753.3806 / 753.3805 / 0.1 / FVGHKTD (-O) (z-b ion)
755.36 / 1 / 755.36 / 755.3597 / 0.4 / DSFVGHK (z-b ion)
764.3687 / 1 / 764.3687 / 764.3686 / 0.1 / b8 -Phe side chain,-OH
765.353 / 1 / 765.353 / 765.3526 / 0.5 / b8 -Phe side chain,-NH2
770.4071 / 1 / 770.4071 / 770.407 / 0.1 / a7• -H2O
773.3704 / 1 / 773.3704 / 773.3702 / 0.3 / b8 -His side chain,-H2O
787.4098 / 1 / 787.4098 / 787.4097 / 0.1 / a7• -H
791.381 / 1 / 791.381 / 791.3808 / 0.3 / b8 -His side chain
795.4024 / 1 / 795.4024 / 795.4022 / 0.3 / b8 -Asp side chain,-H2O
796.3862 / 1 / 796.3862 / 796.3862 / 0.0 / b7 -H2O,-H
813.4128 / 1 / 813.4128 / 813.4128 / 0.0 / b8 -Asp side chain
820.3866 / 1 / 820.3866 / 820.3862 / 0.5 / b8 -H2O,-H2O,-NH2
829.4201 / 1 / 829.4201 / 829.4203 / -0.2 / b8 -CONH- (cyclic b ion)
838.3965 / 1 / 838.3965 / 838.3968 / -0.4 / b8 -H2O,-NH2
845.4395 / 1 / 845.4395 / 845.439 / 0.6 / a8•
854.4158 / 1 / 854.4158 / 854.4155 / 0.4 / b8 -H2O
872.4263 / 1 / 872.4263 / 872.4261 / 0.2 / b8

Supplementary Table 3. ECD data of neurokinin A b72+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error (ppm) / Peak assignment
349.2108 / 1 / 349.2108 / 349.2108 / 0.0 / VHK (z-b ion)
399.2007 / 2 / 797.3936 / 797.394 / -0.5 / b7 -H2O
408.206 / 2 / 815.4042 / 815.4046 / -0.5 / b72+
496.2793 / 1 / 496.2793 / 496.2793 / 0.0 / FVHK (z-b ion)
583.3112 / 1 / 583.3112 / 583.3113 / -0.2 / SFVHK (z-b ion)
688.3416 / 1 / 688.3416 / 688.3413 / 0.4 / a6• -H
716.3488 / 1 / 716.3488 / 716.3488 / 0.0 / b7 -His side chain,-H2O
734.3596 / 1 / 734.3596 / 734.3594 / 0.3 / b7-His side chain
797.3943 / 1 / 797.3943 / 797.394 / 0.4 / b7 -H2O
815.4047 / 1 / 815.4047 / 815.4046 / 0.1 / b7

Supplementary Table4. ECD data of eledoisin b102+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error(ppm) / Peak assignment
423.2351 / 1 / 423.2351 / 423.235 / 0.2 / c4 -H2O
441.2456 / 1 / 441.2456 / 441.2456 / 0.0 / c4
464.2322 / 2 / 927.4565 / 927.4571 / -0.7 / b92+
506.7766 / 2 / 1012.5453 / 1012.5462 / -0.9 / a10• -H
511.2512 / 1 / 511.2512 / 511.2511 / 0.1 / a5• -H
518.7558 / 2 / 1036.5038
519.5136 / 1 / 519.5136
520.7742 / 2 / 1040.5405 / 1040.5411 / -0.6 / b102+
522.5325 / 1 / 522.5325
556.2726 / 1 / 556.2726 / 556.2726 / -0.1 / c5
627.3097 / 1 / 627.3097 / 627.3097 / -0.1 / c6
667.3058 / 1 / 667.3058
673.3430 / 1 / 673.3430
685.3667 / 1 / 685.3667 / 685.3668 / -0.1 / a7• -H,-CO2
701.3618 / 1 / 701.3618 / 701.3617 / 0.1 / y8-b9, -H2O
714.3934 / 1 / 714.3934
729.3567 / 1 / 729.3567 / 729.3566 / 0.1 / a7• -H
729.4057 / 1 / 729.4057 / 729.4056 / 0.1 / z7•
745.4244 / 1 / 745.4244 / 745.4243 / 0.1 / y7
770.4559 / 1 / 770.4559 / 770.456 / -0.2 / a8• -H,-CO,-CO2
774.3781 / 1 / 774.3781 / 774.3781 / 0.0 / c7
789.4507 / 1 / 789.4507 / 789.4505 / 0.3 / z8• -CO
798.3541 / 1 / 798.3541
798.4508 / 1 / 798.4508 / 798.4509 / -0.1 / a8• -H,-CO2
814.4457 / 1 / 814.4457 / 814.4458 / -0.1 / a8• -H,-CO
832.4563 / 1 / 832.4563 / 832.4563 / 0.0 / y8
840.4246 / 1 / 840.4246
842.4408 / 1 / 842.4408 / 842.4407 / 0.2 / a8• -H
858.4957 / 1 / 858.4957 / 858.4958 / -0.1 / b10 -NH3,-C6H5,-2CO2
870.4354 / 1 / 870.4354 / 870.4356 / -0.2 / c8 -NH3
887.4622 / 1 / 887.4622 / 887.4621 / 0.1 / c8
902.4858 / 1 / 902.4858 / 902.4856 / 0.2 / b10 -NH3,-C6H5,-CO2
913.5012 / 1 / 913.5012 / 913.5016 / -0.4 / b10 -C6H5,-H2O,-O2
927.4570 / 1 / 927.4570 / 927.4571 / -0.2 / b9
941.4967 / 1 / 941.4967 / 941.4966 / 0.1 / b10 -Ile/Leu side chain,-CO2,+H2
950.4938 / 1 / 950.4938 / 950.4941 / -0.3 / b10 -CHC6H5
954.5044 / 1 / 954.5044 / 954.5043 / 0.1 / b10 -CH(CH3)2,-COOH,+H2
957.4915 / 1 / 957.4915
965.5088 / 1 / 965.5088 / 965.509 / -0.3 / b10 -CH2NH2,-COOH
967.5128 / 1 / 967.5128
969.5644 / 1 / 969.5644
970.4993 / 1 / 970.4993 / 970.4993 / 0.0 / d10
980.4838 / 1 / 980.4838 / 980.4835 / 0.3 / b10 -CH(CH3)2,+H,-H2O
981.5275 / 1 / 981.5275 / 981.5278 / -0.3 / a10• -CH2OH,-H
983.5196 / 1 / 983.5196 / 983.5197 / -0.1 / a10• -CH2NH2
985.4864 / 1 / 985.4864 / 985.4863 / 0.1 / b10 -C4H7
998.4944 / 1 / 998.4944 / 998.4941 / 0.3 / b10 -CH(CH3)2,+H
1012.5096 / 1 / 1012.5096 / 1012.5098 / -0.2 / b10 -C2H4
1013.5545 / 1 / 1013.5545 / 1013.554 / 0.5 / a10•
1022.5306 / 1 / 1022.5306 / 1022.5305 / 0.1 / b10 -H2O
1040.5412 / 1 / 1040.5412 / 1040.5411 / 0.1 / b10

Supplementary Table5. ECD data of eledoisin b92+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error (ppm) / Peak assignment
396.2243 / 1 / 396.2243 / 396.2241 / 0.4 / a4• -H
423.2350 / 1 / 423.2350 / 423.235 / -0.1 / c4 -H2O
441.2456 / 1 / 441.2456 / 441.2456 / 0.0 / c4
464.2321 / 2 / 927.4565 / 927.4571 / -0.7 / b92+
511.2510 / 1 / 511.2510 / 511.2511 / -0.1 / a5• -H
521.2352 / 1 / 521.2352 / 521.2355 / -0.6 / c5 -H2O,-NH3
538.2620 / 1 / 538.2620 / 538.262 / 0.0 / c5 -H2O
556.2725 / 1 / 556.2725 / 556.2726 / -0.1 / c5
609.2990 / 1 / 609.2990 / 609.2991 / -0.2 / c6 -H2O
616.3216 / 1 / 616.3216 / 616.3215 / 0.1 / z6•
627.3097 / 1 / 627.3097 / 627.3097 / 0.0 / c6
632.3404 / 1 / 632.3404 / 632.3402 / 0.2 / y6
641.2803 / 1 / 641.2803
645.2995 / 1 / 645.2995
657.3716 / 1 / 657.3716 / 657.3719 / -0.4 / a7• -H, -CO2,-CO
676.3669 / 1 / 676.3669
685.3668 / 1 / 685.3668 / 685.3668 / 0.0 / a7• -H, -CO2
701.3616 / 1 / 701.3616 / 701.3617 / -0.1 / y7 -H2O
719.3722 / 1 / 719.3722 / 719.3723 / -0.1 / y7
729.3565 / 1 / 729.3565 / 729.3566 / -0.1 / a7• -H
739.3409 / 1 / 739.3409 / 739.3409 / -0.1 / b7 -H2O
757.3514 / 1 / 757.3514 / 757.3515 / -0.1 / b7
774.3781 / 1 / 774.3781 / 774.3781 / 0.1 / c7
780.3873 / 1 / 780.3873
798.4510 / 1 / 798.4510 / 798.4509 / 0.2 / a8• -H, -CO2
814.3728 / 1 / 814.3728 / 814.373 / -0.3 / c8 -Lys side chain,-H
837.4108 / 1 / 837.4108
842.4407 / 1 / 842.4407 / 842.4407 / -0.1 / a8• -H
852.4250 / 1 / 852.4250 / 852.425 / 0.0 / b8 -H2O
870.4356 / 1 / 870.4356 / 870.4356 / 0.0 / b8
899.4276 / 1 / 899.4276
909.4463 / 1 / 909.4463 / 909.4465 / -0.2 / b9 -H2O
927.4570 / 1 / 927.4570 / 927.4571 / -0.1 / b9

Supplementary Table6. ECD data of substance P b102+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error(ppm) / Peak assignment
271.18762 / 1 / 271.18762 / 271.1877 / -0.29 / c2
400.23288 / 3 / 1198.68299 / ω
424.25405 / 1 / 424.25405 / 424.2541 / -0.12 / c4 -Lys side chain
496.33551 / 1 / 496.33551 / 496.3354 / 0.22 / c4
552.3128 / 1 / 552.3128 / 552.3127 / 0.18 / c5 -Lys side chain
600.33785 / 2 / 1199.667875 / 1199.6684 / -0.44 / b102+
601.3469 / 1 / 601.3469
624.39406 / 1 / 624.39406 / 624.394 / 0.10 / c5
680.37151 / 1 / 680.37151 / 680.3713 / 0.31 / c6 -Lys side chain
704.43339 / 1 / 704.43339
752.45269 / 1 / 752.45269 / 752.4526 / 0.12 / c6
827.43981 / 1 / 827.43981 / 827.4397 / 0.13 / c7 -Lys side chain
899.52105 / 1 / 899.52105 / 899.521 / 0.06 / c7
930.49597 / 1 / 930.49597 / 930.4958 / 0.18 / z8•
974.50829 / 1 / 974.50829 / 974.5081 / 0.19 / c8 -Lys side chain
1031.52961 / 1 / 1031.52961 / 1031.5295 / 0.11 / c9 -Lys side chain
1046.58959 / 1 / 1046.58959 / 1046.5894 / 0.18 / c8
1056.54981 / 1 / 1056.54981 / 1056.55 / -0.18 / b9 -CH2NH2
1070.59065 / 1 / 1070.59065 / 1070.5908 / -0.14 / a10• -NH2,-CH2CH2NHC=NHNH2
1073.57698 / 1 / 1073.57698 / 1073.5765 / 0.45 / c9 -CH2NH2
1085.60028 / 1 / 1085.60028 / 1085.6003 / -0.02 / c9 -H2O
1101.59556 / 1 / 1101.59556 / 1101.5952 / 0.33 / c9 -H2
1112.61269 / 1 / 1112.61269 / 1112.6126 / 0.08 / a10• -NH2,-CH2CH2NH2
1114.65105 / 1 / 1114.65105 / 1114.652 / -0.85 / a10• -CH2CONH2
1125.62038 / 1 / 1125.62038 / 1125.6204 / -0.02 / b10 -CONH2,-CH2NH2
1127.58682 / 1 / 1127.58682 / 1127.5871 / -0.25 / b10 -Lys side chain
1129.6394 / 1 / 1129.6394 / 1129.6391 / 0.27 / a10• -CH2CH2NH2,+H
1141.62501 / 1 / 1141.62501
1142.64762 / 1 / 1142.64762 / 1142.6469 / 0.63 / a10• -CH2NH2
1144.61404 / 1 / 1144.61404 / 1144.6136 / 0.38 / [b10+H]+• -(CH2)4
1156.66269 / 1 / 1156.66269 / 1156.6626 / 0.08 / a10• -NH2
1157.62061 / 1 / 1157.62061
1166.62281 / 1 / 1166.62281 / 1166.6232 / -0.33 / b10 -NH2,-NH3
1172.68091 / 1 / 1172.68091 / 1172.6813 / -0.33 / a10•
1183.64932 / 1 / 1183.64932 / 1183.6497 / -0.32 / b10 -NH2
1200.67601 / 1 / 1200.67601 / 1200.6762 / -0.16 / [b10+H]+•

Supplementary Table 7. ECD data of substance P b92+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error (ppm) / Peak assignment
252.16929
271.18764 / 1 / 271.18764 / 271.1877 / -0.22 / c2
424.25408 / 1 / 424.25408 / 424.2541 / -0.05 / c4 -Lys side chain
496.33553 / 1 / 496.33553 / 496.3354 / 0.26 / c4
541.32476 / 1 / 541.32476
543.79587 / 2 / 1086.583915 / 1086.5843 / -0.35 / b92+
552.31278 / 1 / 552.31278 / 552.3127 / 0.14 / c5 -Lys side chain
624.39398 / 1 / 624.39398 / 624.394 / -0.03 / c5
680.3714 / 1 / 680.3714 / 680.3713 / 0.15 / c6 -Lys side chain
734.44209 / 1 / 734.44209 / 734.442 / 0.12 / c6 -H2O
752.45258 / 1 / 752.45258 / 752.4526 / -0.03 / c6
817.41173 / 1 / 817.41173 / 817.4117 / 0.04 / z7•
827.44033 / 1 / 827.44033 / 827.4397 / 0.76 / c7 -Lys side chain
833.43058 / 1 / 833.43058 / 833.4304 / 0.22 / y7
855.47106 / 1 / 855.47106 / 855.471 / 0.07 / c7 -CH2CH2NH2
881.51068 / 1 / 881.51068 / 881.5104 / 0.32 / c7 -H2O
899.52099 / 1 / 899.52099 / 899.521 / -0.01 / c7
970.51475 / 1 / 970.51475 / 970.5145 / 0.26 / b9 -CH2NH(C=NH)NH2,-CONH2
974.50784 / 1 / 974.50784 / 974.5081 / -0.27 / c8 -Lys side chain
979.51037 / 1 / 979.51037 / 979.5109 / -0.54 / b9 -Phe side chain,-NH2
986.49771 / 1 / 986.49771 / 986.4974 / 0.31 / b9 -Arg side chain
988.51135 / 1 / 988.51135 / 988.5111 / 0.25 / b9 -(CH2)4,-CH2CO
988.52816 / 1 / 988.52816
996.5369 / 1 / 996.5369 / 996.5374 / -0.50 / b9 -Phe side chain,+H
999.52894 / 1 / 999.52894 / 999.5285 / 0.44 / b9 -CONH2,-CH2=CHNH2
1001.56846 / 1 / 1001.56846 / 1001.5679 / 0.56 / a9• -CH2CONH2
1012.5362 / 1 / 1012.5362 / 1012.5363 / -0.10 / b9 -CONH2,-CH2NH2
1016.55535 / 1 / 1016.55535 / 1016.5551 / 0.25 / b9 -Gln side chain,+H2
1029.56333 / 1 / 1029.56333 / 1029.5634 / -0.07 / b8 or b9 -CH2CONH2,+H
1043.57793 / 1 / 1043.57793 / 1043.5785 / -0.55 / a9• -NH2
1059.59753 / 1 / 1059.59753 / 1059.5972 / 0.31 / a9•
1070.56553 / 1 / 1070.56553 / 1070.5656 / -0.07 / b9 -NH2
1087.59211 / 1 / 1087.59211 / 1087.5921 / 0.01 / [b9+H]+•

Supplementary Table 8. ECD data of substance P b82+ ions.

m/z
(observed) / Charge
state / Molecular weight (M+) / m/z (theoretical) / Error(ppm) / Peak assignment
252.16946 / 1 / 252.16946
271.18771 / 1 / 271.18771 / 271.1877 / 0.04 / c2
424.25304 / 1 / 424.25304
424.25431 / 1 / 424.25431 / 424.2541 / 0.49 / c4 -Lysine side chain
515.28283 / 2 / 1029.557835
515.28501 / 2 / 1029.562195 / 1029.5629 / -0.68 / b82+
515.27829 / 2 / 1029.548755
552.31275 / 1 / 552.31275 / 552.3127 / 0.09 / c5 -Lysine side chain
624.39402 / 1 / 624.39402 / 624.394 / 0.03 / c5
680.37116 / 1 / 680.37116 / 680.3713 / -0.21 / c6 -Lysine side chain
776.40864 / 1 / 776.40864 / 776.409 / -0.46 / y6
779.43922 / 1 / 779.43922 / 779.4397 / -0.62 / b8 -Phe,-CHCH2C6H5 (cyclic)
827.43995 / 1 / 827.43995 / 827.4397 / 0.30 / c7 -Lysine side chain
871.44543 / 1 / 871.44543
881.51048 / 1 / 881.51048 / 881.5104 / 0.09 / c7 -H2O
900.44856 / 1 / 900.44856 / 900.4484 / 0.18 / b8 -Arg side chain,-CH2NH2,+H
913.49321 / 1 / 913.49321 / 913.4931 / 0.12 / a8• -CH2NHC=NHNH2,-NH2,-H
929.47481 / 1 / 929.47481 / 929.4749 / -0.10 / b8 -Arg side chain
931.49052 / 1 / 931.49052 / 931.4907 / -0.19 / b8 -Arg side chain,+H2
942.50712 / 1 / 942.50712 / 942.5071 / 0.02 / b8 -CH2CH2CONH2,-NH2,+H
944.54643 / 1 / 944.54643 / 944.5465 / -0.07 / a8• -CH2CONH2
955.48942 / 1 / 955.48942
955.51416 / 1 / 955.51416 / 955.5145 / -0.36 / b8 -CH2CONH2,-NH2
959.53341 / 1 / 959.53341 / 959.5337 / -0.30 / b8 -CH2CH2CONH2,+H2
972.51512 / 1 / 972.51512
972.54133 / 1 / 972.54133 / 972.5414 / -0.07 / b8 -CH2CONH2,+H
986.55779 / 1 / 986.55779 / 986.5571 / 0.70 / a8• -NH2
1002.57602 / 1 / 1002.57602 / 1002.5758 / 0.22 / a8•
1013.54436 / 1 / 1013.54436 / 1013.5442 / 0.16 / b8 -NH2
1029.56489 / 1 / 1029.56489
1030.54169 / 1 / 1030.54169
1030.57092 / 1 / 1030.57092 / 1030.5707 / 0.21 / b8+H

Supplementary Table9. ECD data of substance P b72+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error (ppm) / Peak assignment
253.17717 / 1 / 253.17717
271.18775 / 1 / 271.18775 / 271.1877 / 0.18 / c2
424.25419 / 1 / 424.25419 / 424.2541 / 0.21 / c4 -Lys side chain
441.18005 / 1 / 441.18005
441.24627 / 2 / 881.484715
441.28914 / 1 / 441.28914
441.37296 / 1 / 441.37296
441.75105 / 2 / 882.494275 / 882.4944 / -0.14 / b72+
443.14031 / 1 / 443.14031
459.17245 / 1 / 459.17245
459.20904 / 1 / 459.20904
496.33565 / 1 / 496.33565 / 496.3354 / 0.50 / c4
506.24008 / 1 / 506.24008
513.30599 / 1 / 513.30599 / 513.3058 / 0.37 / KPRF (b-z ion)
520.21949 / 1 / 520.21949
542.28504 / 1 / 542.28504 / 542.2847 / 0.63 / z5 -Gln side chain
552.31282 / 1 / 552.31282 / 552.3127 / 0.22 / c5 -Lys side chain
593.35167 / 1 / 593.35167 / 593.3518 / -0.22 / a6• -(CH2)3NH2,-CH2CONH2
624.39404 / 1 / 624.39404 / 624.394 / 0.06 / c5
629.34093 / 1 / 629.34093 / 629.3406 / 0.52 / y5
634.29862 / 1 / 634.29862 / 634.2984 / 0.35 / b7 -Arg side chain,-(CH2)3NH2,-CONH2,-CONH2
643.40362 / 1 / 643.40362 / 643.4038 / -0.28 / FRPKP (y-c ion)
651.38096 / 1 / 651.38096 / 651.3811 / -0.21 / a6• -(CH2)3NH2
680.37132 / 1 / 680.37132 / 680.3713 / 0.03 / c6 -Lys side chain
712.31357 / 1 / 712.31357
717.41501 / 1 / 717.41501 / 717.4155 / -0.68 / c6 -H2O,-NH3
726.39435 / 1 / 726.39435 / 726.3939 / 0.62 / y6
734.44238 / 1 / 734.44238 / 734.442 / 0.52 / c6 -H2O
738.41795 / 1 / 738.41795
753.38034 / 1 / 753.38034 / 753.3804 / -0.08 / x6
753.45249 / 1 / 753.45249
766.42477 / 1 / 766.42477 / 766.4246 / 0.22 / b7 -CONH2,-CH2NH(C=NH)NH2
771.46299 / 1 / 771.46299 / 771.4624 / 0.76 / FRPKPQ (y-c ion)
782.40748 / 1 / 782.40748 / 782.4075 / -0.03 / b7 -Arg side chain
784.42314 / 1 / 784.42314 / 784.4232 / -0.08 / b7 -Arg side chain,+H2
784.47073 / 1 / 784.47073
795.43875 / 1 / 795.43875 / 795.4386 / 0.19 / b7 -CONH2,-CH2CH2NH2
797.4781 / 1 / 797.4781 / 797.4781 / 0.00 / b7 -CH2CONH2,-CO
808.44657 / 1 / 808.44657 / 808.4465 / 0.09 / b7 -CH2CONH2,-NH3
812.46489 / 1 / 812.46489 / 812.4652 / -0.38 / b7 -(CH2)2CONH2,+H2
825.47293 / 1 / 825.47293 / 825.473 / -0.08 / b7 -CH2CONH2,+H
840.47231 / 1 / 840.47231 / 840.4726 / -0.35 / b7 -C=NHNH2,+H
855.50719 / 1 / 855.50719 / 855.5074 / -0.25 / a7•
866.47542 / 1 / 866.47542 / 866.4757 / -0.32 / b7 -NH2
882.49446 / 1 / 882.49446 / 882.4944 / 0.07 / b7

Supplementary Table 10. ECD data of substance P b62+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error(ppm) / Peak assignment
253.17717 / 1 / 253.17717
271.18775 / 1 / 271.18775 / 271.1877 / 0.18 / c2
359.70357 / 2 / 718.399315 / 718.3995 / -0.26 / b6 -NH3
367.23654 / 1 / 367.23654
367.29972 / 1 / 367.29972
367.33607 / 1 / 367.33607
368.21678 / 2 / 735.425735 / 735.426 / -0.36 / b62+
368.4253 / 1 / 368.4253
369.12209 / 1 / 369.12209
424.25438 / 1 / 424.25438 / 424.2541 / 0.66 / c4 -Lys side chain
465.24582 / 1 / 465.24582 / 465.2457 / 0.26 / z4 -H or y4 -NH3
482.27227 / 1 / 482.27227 / 482.2722 / 0.15 / y4
493.28806 / 1 / 493.28806 / 493.2881 / -0.08 / c5 -Lys side chain,-CONH2,-NH
496.33551 / 1 / 496.33551 / 496.3354 / 0.22 / c4
506.24025 / 1 / 506.24025
552.31254 / 1 / 552.31254 / 552.3127 / -0.29 / c5 -Lys side chain
577.30921 / 1 / 577.30921 / 577.3092 / 0.02 / b6 -CH2CONH2,-(CH2)3NHC=NHNH2
578.31695 / 1 / 578.31695
579.32487 / 1 / 579.32487 / 579.3249 / -0.05 / b6 -CH2CONH2,-(CH2)3NHC=NHNH2,+H2
589.35712 / 1 / 589.35712 / 589.3569 / 0.37 / c5 -NH3,-H2O
590.33993 / 1 / 590.33993
606.38363 / 1 / 606.38363 / 606.3834 / 0.38 / c5 -H2O
607.36727 / 1 / 607.36727 / 607.3675 / -0.38 / c5 -NH3
624.39404 / 1 / 624.39404 / 624.394 / 0.06 / c5
633.38257 / 1 / 633.38257 / 633.3831 / -0.84 / b6 -CH2CONH2,-CONH2
635.33844 / 1 / 635.33844 / 635.3385 / -0.09 / b6 -Arg side chain
650.40924 / 1 / 650.40924 / 650.4096 / -0.55 / b6 -CH2CONH2,-CO,+H
661.37804 / 1 / 661.37804 / 661.378 / 0.06 / b6 -CH2CONH2,-NH2
678.40433 / 1 / 678.40433 / 678.4045 / -0.25 / b6 -CH2CONH2,+H
693.40414 / 1 / 693.40414 / 693.4042 / -0.09 / b6 -C=NHNH2,+H
718.39952 / 1 / 718.39952 / 718.3995 / 0.03 / b6 -NH3
735.42605 / 1 / 735.42605 / 735.426 / 0.07 / b6

Supplementary Table 11. ECD data of substance P b52+ ions.

m/z (observed) / Charge state / Molecular weight (M+) / m/z (theoretical) / Error (ppm) / Peak assignment
254.16116 / 1 / 254.16116 / 254.1612 / -0.16 / b2
268.78436
271.1877 / 1 / 271.1877 / 271.1877 / 0.00 / c2
304.18744 / 2 / 607.367055 / 607.3675 / -0.73 / b52+
322.90898
337.18712 / 1 / 337.18712 / 337.1871 / 0.06 / y3 -NH3
340.82078
354.21361 / 1 / 354.21361 / 354.2136 / 0.03 / y3
358.83127
382.25607 / 1 / 382.25607 / 382.2561 / -0.08 / b3
424.25488 / 1 / 424.25488 / 424.2541 / 1.84 / c4 -Lys side chain
451.26556
466.26403 / 1 / 466.26403 / 466.2647 / -1.44 / b5 -Lys,Gln side chain,+H3
475.27763 / 1 / 475.27763
478.32549 / 1 / 478.32549
479.30917 / 1 / 479.30917 / 479.3089 / 0.56 / b4
493.28722 / 1 / 493.28722 / 493.2881 / -1.78 / b5 -Lys side chain,-CONH2,+H2
532.33438
550.34621 / 1 / 550.34621 / 550.346 / 0.38 / b5 -CH2CONH2,+H
589.35714 / 1 / 589.35714 / 589.3569 / 0.41 / b5 -H2O
590.34112 / 1 / 590.34112 / 590.341 / 0.20 / b5 -NH3
607.36747 / 1 / 607.36747 / 607.3675 / -0.05 / b5

Reference 38:

Gaussian 03, Revision C.02, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A.; Gaussian, Inc., Wallingford CT, 2004.

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