MassBank Record: NGA03155



 11-Deoxy-PGE1.; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03155
RECORD_TITLE: 11-Deoxy-PGE1.; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Lipids, Prostaglandins

CH$NAME: 11-Deoxy-PGE1. CH$COMPOUND_CLASS: Aliphatic natural products CH$FORMULA: C20H34O4 CH$EXACT_MASS: 338.49158 CH$SMILES: CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 CH$LINK: CAS 37786-00-8 CH$LINK: PUBCHEM CID:4446182 18498629 CH$LINK: INCHIKEY DPNOTBLPQOITGU-LDDQNKHRSA-N
AC$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$SPLASH: splash10-03di-0009000000-8ab2379a353bada8d155 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 360.3 0.58 0 360.4 2.14 2 360.5 4.74 4 360.6 7.44 7 360.7 11.1 11 360.8 19.57 19 360.9 36.28 36 361.0 59.14 59 361.1 81.05 80 361.2 95.7 95 361.3 100.0 99 361.4 91.08 90 361.5 67.45 67 361.6 35.54 35 361.7 8.85 8 361.8 0.0 0 //