ACCESSION: MSBNK-JEOL_Ltd-JEL00015
RECORD_TITLE: JSTX-3; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: JSTX-3
CH$NAME: Nephila clavata toxin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₇H₄₇N₇O₆
CH$EXACT_MASS: 565.35878
CH$SMILES: [C@@]([H])(CC(N)=O)(NC(=O)Cc(c1)c(O)cc(O)c1)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN
CH$IUPAC: InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
CH$LINK: CAS 112163-33-4
CH$LINK: INCHIKEY SJLRBGDPTALRDM-QFIPXVFZSA-N
CH$LINK: COMPTOX DTXSID50149933
CH$LINK: PUBCHEM CID:119582

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 588.34800

PK$SPLASH: splash10-00di-9245420000-a07fdc0f1a5b3ddc83a1
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  23.01013 9811789 999
  28.08119 120369 12
  30.04241 299805 31
  41.08321 105295 11
  42.073 119170 12
  44.0761 222130 23
  55.09504 100575 10
  70.10118 101469 10
  81.05627 128402 13
  84.13532 375738 38
  95.11314 172630 18
  108.08254 116263 12
  109.11518 766324 78
  122.11782 292718 30
  123.10572 577210 59
  136.1205 104723 11
  137.1329 172935 18
  151.11274 139824 14
  165.11357 108823 11
  166.10493 257435 26
  179.17327 245517 25
  180.15149 251234 26
  194.17084 324329 33
  208.21613 150775 15
  216.12865 1309355 133
  222.21095 128311 13
  236.1834 101014 10
  252.21041 132201 13
  259.11973 1173320 119
  260.11949 247804 25
  265.24718 709159 72
  273.14593 454156 46
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  293.25382 544334 55
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  307.24643 206594 21
  315.19476 173071 18
  317.13279 218355 22
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  438.39946 625813 64
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  563.0786 1797716 183
//