ACCESSION: MSBNK-RIKEN_NPDepo-CB000217
RECORD_TITLE: gramicidin S; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: Peptides, Cyclic peptides, Tyrothricins
CH$NAME: gramicidin S
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C60H92N12O10
CH$EXACT_MASS: 1141.4766
CH$SMILES: CC(C)C[C@H]1N=C(O)[C@@H](CCCN)N=C(O)[C@@H](C(C)C)N=C(O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N=C(O)[C@@H](CC(C)C)N=C(O)[C@@H](CCCN)N=C(O)[C@@H](C(C)C)N=C(O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N=C1O
CH$IUPAC: InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1
CH$LINK: CAS
1405-97-6
CH$LINK: CHEMSPIDER
3076403
CH$LINK: INCHIKEY
IUAYMJGZBVDSGL-OBXPKUPVSA-N
CH$LINK: PUBCHEM
CID:16398141
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0100090000-3b8a9f1ae93fa62c3e71
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
233.0000 199173.1875 22
310.9000 189767.4063 21
311.0000 196965.3438 21
440.6000 297969.9688 33
440.7000 369949.4375 42
440.8000 375011.3750 42
440.9000 435736.2813 49
441.0000 493445.5625 56
441.1000 540079.6250 61
441.2000 502474.2813 57
441.3000 577577.1875 66
441.4000 482783.1563 55
441.5000 390753.5625 44
441.6000 311917.1563 35
441.7000 296910.9688 33
441.8000 280755.9375 31
441.9000 254315.5469 28
557.2000 200321.9844 22
557.4000 197575.6406 22
570.4000 942446.7500 108
570.5000 2203039.2500 255
570.6000 4766711.5000 554
570.7000 6691453.5000 778
570.8000 6913335.0000 804
570.9000 7296909.0000 849
571.0000 7260308.0000 844
571.1000 7538084.0000 877
571.2000 8326914.5000 969
571.3000 8582450.0000 999
571.4000 8349494.5000 971
571.5000 7571794.0000 881
571.6000 6715040.5000 781
571.7000 6445179.5000 749
571.8000 6277150.5000 730
571.9000 6083595.5000 707
572.0000 4753482.5000 552
572.1000 3567922.0000 414
572.2000 3202190.2500 372
572.3000 3237677.2500 376
572.4000 3060259.5000 355
572.5000 2283150.2500 265
572.6000 1317117.1250 152
572.7000 1131675.6250 130
572.8000 1021875.5625 118
572.9000 845050.0625 97
573.0000 632988.8125 72
573.1000 320910.0938 36
573.2000 274491.4063 30
573.3000 260185.2500 29
573.4000 208650.8125 23
577.6000 345447.7188 39
577.7000 589711.3125 67
577.8000 668565.6875 76
577.9000 782817.5000 90
578.0000 852481.5000 98
578.1000 1025106.6875 118
578.2000 1084844.2500 125
578.3000 1144868.8750 132
578.4000 1106832.8750 127
578.5000 840795.9375 96
578.6000 672245.4375 77
578.7000 636560.6250 73
578.8000 676176.4375 77
578.9000 541551.5000 62
579.0000 367705.8438 41
579.1000 290592.5625 32
579.2000 351425.1250 39
579.3000 234803.9531 26
579.4000 199442.4531 22
881.1000 194972.8906 21
1140.4000 226403.3281 25
1140.5000 615379.8125 70
1140.6000 875511.1875 101
1140.7000 1059983.2500 122
1140.8000 1257289.8750 145
1140.9000 1352819.6250 156
1141.0000 1389850.3750 160
1141.1000 1468830.5000 170
1141.2000 1541061.2500 178
1141.3000 1553644.3750 180
1141.4000 1406687.7500 162
1141.5000 1410510.7500 163
1141.6000 1430615.1250 165
1141.7000 1087752.0000 125
1141.8000 1033812.3125 119
1141.9000 1025465.4375 118
1142.0000 1143845.7500 132
1142.1000 1057255.0000 122
1142.2000 1077215.3750 124
1142.3000 1174001.7500 135
1142.4000 1047687.5000 121
1142.5000 993209.3125 114
1142.6000 821535.5000 94
1142.7000 548839.1250 62
1142.8000 635484.0000 73
1142.9000 761403.1250 87
1143.0000 613225.9375 70
1143.1000 448731.9688 51
1143.2000 438823.7188 50
1143.3000 426438.1250 48
1143.4000 410947.2813 46
1143.5000 361656.5313 41
1143.6000 329472.2188 37
//
