MassBank Record: NGA01149



 Monensin A, Na salt; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01149
RECORD_TITLE: Monensin A, Na salt; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe

CH$NAME: Monensin A, Na salt CH$COMPOUND_CLASS: Polyketides CH$FORMULA: C36H61NaO11 CH$EXACT_MASS: 692.87077 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$SPLASH: splash10-0006-0000009000-a4d7f39fea8160bd346c PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 692.3 0.77 0 692.4 2.26 2 692.5 5.1 5 692.6 9.03 9 692.7 13.84 13 692.8 21.0 20 692.9 33.38 33 693.0 51.4 51 693.1 70.63 70 693.2 85.57 85 693.3 94.88 94 693.4 100.0 99 693.5 99.39 99 693.6 88.01 87 693.7 64.04 63 693.8 34.19 34 693.9 9.89 9 694.0 0.11 0 //