MassBank Record: KO003798

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Psychosine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003798
RECORD_TITLE: Psychosine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P067

CH$NAME: Psychosine
CH$NAME: O-Galactosylsphingosine
CH$NAME: Galactosylsphingosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H47NO7
CH$EXACT_MASS: 461.3352499999999736246536485850811004638671875
CH$SMILES: CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)1
CH$IUPAC: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
CH$LINK: CAS 2238-90-6
CH$LINK: CHEBI 16874
CH$LINK: INCHIKEY HHJTWTPUPVQKNA-PIIMIWFASA-N
CH$LINK: KEGG C01747
CH$LINK: NIKKAJI J39.570F
CH$LINK: PUBCHEM SID:4881

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 462
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000900000-d006ef20f4a2e7908bfe
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  212.500 39604.0 1
  234.300 84158.5 1
  246.500 39604.0 1
  264.400 445545.0 7
  282.600 287129.0 4
  300.800 118812.0 2
  331.500 39604.0 1
  332.500 108911.0 2
  341.000 14851.5 1
  363.500 94059.5 1
  386.500 29703.0 1
  402.300 54455.5 1
  403.200 9901.0 1
  426.300 69307.0 1
  429.600 143564.5 2
  444.700 1371288.5 21
  445.400 980199.0 15
  462.800 64495114.0 999
//