MassBank Record: NGA00652



 Lasalocid 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: NGA00652
RECORD_TITLE: Lasalocid 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$NAME: Lasalocid A, Na salt CH$COMPOUND_CLASS: Polyketide CH$FORMULA: C34H53NaO8 CH$EXACT_MASS: 612.7865099999999 CH$SMILES: CC[C@H](C(=O)[C@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c([O-])c1C(=O)O)[C@@H]1O[C@@](CC)([C@@H]2CC[C@@](O)(CC)[C@@H](C)O2)C[C@H]1C.[Na+] CH$IUPAC: InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m0./s1 CH$LINK: INCHIKEY RDHDUYAKDYQPEW-DBDPTFCUSA-M
AC$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$SPLASH: splash10-03di-0000009000-57bc6fcc24c6a8cc297a PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 612.3 0.81 0 612.4 1.75 1 612.5 3.8 3 612.6 7.21 7 612.7 12.41 12 612.8 20.71 20 612.9 33.52 33 613.0 50.26 50 613.1 67.99 67 613.2 83.46 83 613.3 94.83 94 613.4 100.0 99 613.5 94.62 94 613.6 75.17 75 613.7 45.51 45 613.8 17.2 17 613.9 0.66 0 //