ACCESSION: MSBNK-RIKEN_NPDepo-NGA03155
RECORD_TITLE: 11-Deoxy-PGE1.; 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: Plant
COMMENT: SubCategory_DNP: Lipids, Prostaglandins

CH$NAME: 11-Deoxy-PGE1.
CH$COMPOUND_CLASS: Aliphatic natural products
CH$FORMULA: C₂₀H₃₄O₄
CH$EXACT_MASS: 338.4916
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: CHEMSPIDER 4446182 18498629
CH$LINK: INCHIKEY DPNOTBLPQOITGU-LDDQNKHRSA-N
CH$LINK: PUBCHEM CID:5283055

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
//