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MassBank Record: MSBNK-JEOL_Ltd-JEL00022

Renin Substrate Tetradecapeptide human; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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