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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03156

11-Deoxy-PGE1.; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03156
RECORD_TITLE: 11-Deoxy-PGE1.; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-03di-0009000000-149950f339319cc6fe6b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  360.4 3.66 3
  360.5 8.02 8
  360.6 22.25 22
  360.7 42.28 42
  360.8 55.82 55
  360.9 57.96 57
  361.0 61.97 61
  361.1 73.68 73
  361.2 85.33 85
  361.3 87.17 87
  361.4 76.6 76
  361.5 54.98 54
  361.6 28.04 28
  361.7 7.26 7
//

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