MassBank Record: MSBNK-RIKEN_NPDepo-NGA01150
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01150
RECORD_TITLE: Monensin A, Na salt; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0006-0000009000-9650a968f68a4c18c992
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
692.3 0.67 0
692.4 1.48 1
692.5 3.17 3
692.6 6.53 6
692.7 12.84 12
692.8 22.91 22
692.9 35.97 35
693.0 49.99 49
693.1 63.27 63
693.2 75.58 75
693.3 87.6 87
693.4 97.87 97
693.5 100.0 99
693.6 86.2 86
693.7 56.84 56
693.8 24.11 24
693.9 2.81 2
//
system version 2.2.8-SNAPSHOT