ACCESSION: MSBNK-RIKEN_NPDepo-NGA00652
RECORD_TITLE: Lasalocid A, Na salt; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

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+;/m0./s1
CH$LINK: INCHIKEY RDHDUYAKDYQPEW-DBDPTFCUSA-M
CH$LINK: PUBCHEM CID:44659173

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+

PK$SPLASH: splash10-03di-0000009000-57bc6fcc24c6a8cc297a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  612.3 0.81 0
  612.4 1.75 1
  612.5 3.8 3
  612.6 7.21 7
  612.7 12.41 12
  612.8 20.71 20
  612.9 33.52 33
  613.0 50.26 50
  613.1 67.99 67
  613.2 83.46 83
  613.3 94.83 94
  613.4 100.0 99
  613.5 94.62 94
  613.6 75.17 75
  613.7 45.51 45
  613.8 17.2 17
  613.9 0.66 0
//