ACCESSION: MSBNK-RIKEN_NPDepo-NGA01152
RECORD_TITLE: Monensin 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$NAME: Monensin A, Na salt
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₃₆H₆₁NaO₁₁
CH$EXACT_MASS: 692.8708
CH$SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CCC([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)C(=O)[O-])O3)O2)O1.[Na+]
CH$IUPAC: InChI=1S/C36H62O11.Na/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40;/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40);/q;+1/p-1/t19-,20-,21+,22+,23-,24+,25-,26+,27?,28-,29+,30-,31+,33-,34-,35+,36-;/m0./s1
CH$LINK: INCHIKEY XOIQMTLWECTKJL-GMOKZRECSA-M

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$SPLASH: splash10-0006-0000009000-0004e9646dd80dc27efd
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  674.7 1.28 1
  674.8 2.39 2
  674.9 4.76 4
  675.0 7.8 7
  675.1 9.73 9
  675.2 9.45 9
  675.3 7.68 7
  675.4 5.67 5
  675.5 3.81 3
  675.6 2.0 1
  692.3 1.31 1
  692.4 2.99 2
  692.5 5.87 5
  692.6 10.45 10
  692.7 17.06 17
  692.8 25.86 25
  692.9 37.48 37
  693.0 52.66 52
  693.1 69.95 69
  693.2 85.2 85
  693.3 95.2 95
  693.4 100.0 99
  693.5 98.88 98
  693.6 87.17 87
  693.7 62.28 62
  693.8 31.35 31
  693.9 7.32 7
  694.0 0.0 0
//