ACCESSION: MSBNK-RIKEN_NPDepo-NGA02426
RECORD_TITLE: Monensin A Na salt; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0006-0000009000-dd464dcbf2643b5c9cbf
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  692.3 1.01 1
  692.4 2.14 2
  692.5 3.58 3
  692.6 5.4 5
  692.7 8.4 8
  692.8 14.31 14
  692.9 24.89 24
  693.0 40.32 40
  693.1 58.4 58
  693.2 75.24 75
  693.3 88.0 87
  693.4 96.48 96
  693.5 100.0 99
  693.6 93.52 93
  693.7 71.98 71
  693.8 40.02 39
  693.9 11.66 11
  694.0 0.0 0
//