ACCESSION: MSBNK-RIKEN_NPDepo-NGA02425
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$SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H](C2(C)CCC3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@H](OC)[C@@H](C)C(=O)[O-])O3)O2)O1.[Na+]
CH$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$LINK: INCHIKEY XOIQMTLWECTKJL-TVQBLREMSA-M
CH$LINK: PUBCHEM CID:23683209

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$SPLASH: splash10-0006-0000009000-b458e93eb99a2c80c66f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  674.8 1.5 1
  674.9 2.35 2
  675.0 3.73 3
  675.1 5.31 5
  675.2 6.24 6
  675.3 6.09 6
  675.4 5.38 5
  675.5 4.74 4
  675.6 4.09 4
  675.7 3.0 2
  675.8 1.61 1
  692.4 0.94 0
  692.5 1.85 1
  692.6 4.54 4
  692.7 9.98 9
  692.8 18.64 18
  692.9 30.14 30
  693.0 43.22 43
  693.1 56.6 56
  693.2 70.51 70
  693.3 85.12 85
  693.4 97.09 96
  693.5 100.0 99
  693.6 89.25 89
  693.7 65.86 65
  693.8 36.73 36
  693.9 11.79 11
  694.0 0.04 0
//