ACCESSION: MSBNK-JEOL_Ltd-JEL00016
RECORD_TITLE: JSTX-3; MALDI-TOFTOF; MS2; CE: 20kV; [M+K]+
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 604.32194

PK$SPLASH: splash10-000i-2791310000-bde77461429c9da2735f
PK$NUM_PEAK: 92
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//