ACCESSION: MSBNK-RIKEN_NPDepo-CB000340
RECORD_TITLE: Lasalocid A Na salt; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY

CH$NAME: Lasalocid A Na salt
CH$COMPOUND_CLASS: Polyketide
CH$FORMULA: C₃₄H₅₃NaO₈
CH$EXACT_MASS: 612.7865
CH$SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c([O-])c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+]
CH$IUPAC: InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1
CH$LINK: INCHIKEY RDHDUYAKDYQPEW-HWLWSTNVSA-M
CH$LINK: COMPTOX DTXSID9045895
CH$LINK: PUBCHEM CID:6426773

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$SPLASH: splash10-0a4i-0234097000-66b1194d29c1635be50c
PK$NUM_PEAK: 321
PK$PEAK: m/z int. rel.int.
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//