MassBank Record: MSBNK-JEOL_Ltd-JEL00022
ACCESSION: MSBNK-JEOL_Ltd-JEL00022
RECORD_TITLE: Renin Substrate Tetradecapeptide human; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.
CH$NAME: Renin Substrate Tetradecapeptide human
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C83H122N24O19
CH$EXACT_MASS: 1758.93181
CH$SMILES: CC[C@H](C)[C@@H](/C(=N\[C@@H](Cc1cnc[nH]1)C(=O)N2CCC[C@H]2/C(=N\[C@@H](Cc3ccccc3)/C(=N/[C@@H](Cc4cnc[nH]4)/C(=N/[C@@H](CC(C)C)/C(=N/[C@@H](C(C)C)/C(=N/[C@@H]([C@@H](C)CC)/C(=N/[C@@H](Cc5cnc[nH]5)/C(=N/[C@@H](CC(=N)O)C(=O)O)/O)/O)/O)/O)/O)/O)/O)/O)/N=C(\[C@H](Cc6ccc(cc6)O)/N=C(\[C@H](C(C)C)/N=C(\[C@H](CCCNC(=N)N)/N=C(\[C@H](CC(=O)O)N)/O)/O)/O)/O
CH$IUPAC: InChI=1S/C83H122N24O19/c1-11-45(9)67(105-75(118)57(30-48-22-24-52(108)25-23-48)99-77(120)65(43(5)6)103-70(113)54(20-16-26-91-83(86)87)95-69(112)53(84)34-64(110)111)80(123)101-60(33-51-38-90-41-94-51)81(124)107-27-17-21-62(107)76(119)98-56(29-47-18-14-13-15-19-47)71(114)97-58(31-49-36-88-39-92-49)72(115)96-55(28-42(3)4)74(117)104-66(44(7)8)78(121)106-68(46(10)12-2)79(122)100-59(32-50-37-89-40-93-50)73(116)102-61(82(125)126)35-63(85)109/h13-15,18-19,22-25,36-46,53-62,65-68,108H,11-12,16-17,20-21,26-35,84H2,1-10H3,(H2,85,109)(H,88,92)(H,89,93)(H,90,94)(H,95,112)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,122)(H,101,123)(H,102,116)(H,103,113)(H,104,117)(H,105,118)(H,106,121)(H,110,111)(H,125,126)(H4,86,87,91)/t45-,46-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67-,68-/m0/s1
CH$LINK: INCHIKEY
UYYRANYWSOXAEK-CYHHWISKSA-N
CH$LINK: PUBCHEM
CID:16168597
AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 1759.93908
PK$SPLASH: splash10-0a4i-7933122300-ba96a3d2dd3c81fd6b6d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
69.81439 118413 452
71.81427 77098 294
85.78966 71701 273
86.79691 58914 225
87.72863 17234 66
109.75481 261925 999
111.78454 35762 136
114.72595 19492 74
135.7651 51496 196
254.79867 95028 362
328.87416 24746 94
342.89394 68767 262
353.81581 19696 75
381.85944 21872 83
505.9575 92903 354
590.99076 42160 161
605.00292 15434 59
619.02909 99308 379
700.0346 30400 116
728.07929 19563 75
756.07494 174580 666
853.15296 40472 154
1000.19338 107765 411
1137.27022 108726 415
1168.44706 15973 61
1181.32289 36680 140
1208.36645 44238 169
1250.46754 38963 149
1335.36465 20791 79
1349.47697 61444 234
1434.53375 24362 93
1462.59873 41306 158
1599.53732 26125 100
1670.33122 32738 125
//