ACCESSION: MSBNK-RIKEN_NPDepo-NGA00649
RECORD_TITLE: Lasalocid A, Na salt; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0003029000-206bc69edb9486a2edbe
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  376.4 1.12 1
  376.5 2.77 2
  376.6 4.91 4
  376.7 7.5 7
  376.8 12.12 12
  376.9 20.16 20
  377.0 29.74 29
  377.1 36.55 36
  377.2 38.09 38
  377.3 35.1 35
  377.4 28.75 28
  377.5 19.56 19
  377.6 9.39 9
  377.7 1.98 1
  576.6 1.61 1
  576.7 2.82 2
  576.8 4.45 4
  576.9 6.32 6
  577.0 8.08 8
  577.1 9.4 9
  577.2 10.43 10
  577.3 11.35 11
  577.4 11.44 11
  577.5 9.51 9
  577.6 5.75 5
  577.7 2.04 2
  594.6 2.23 2
  594.7 3.82 3
  594.8 6.01 6
  594.9 8.66 8
  595.0 11.23 11
  595.1 13.38 13
  595.2 15.63 15
  595.3 18.7 18
  595.4 21.43 21
  595.5 20.87 20
  595.6 15.56 15
  595.7 7.92 7
  595.8 1.99 1
  612.4 1.77 1
  612.5 3.6 3
  612.6 6.48 6
  612.7 11.03 11
  612.8 19.91 19
  612.9 35.85 35
  613.0 57.17 57
  613.1 77.5 77
  613.2 91.62 91
  613.3 99.15 99
  613.4 100.0 99
  613.5 89.88 89
  613.6 65.63 65
  613.7 33.88 33
  613.8 8.24 8
  613.9 0.0 0
//