MassBank Record: KO009198

Home Search Record Index Data Privacy Imprint

Psychosine; LC-ESI-IT; MS3; m/z: 462/247; [M+H]+

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

ACCESSION: KO009198
RECORD_TITLE: Psychosine; LC-ESI-IT; MS3; m/z: 462/247; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P067
COMMENT: [MS2] KO009195

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 462/247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0075-3900000000-f66a566a91792d6b876b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.1 9.90 119
  81.2 42.18 509
  91.1 2.33 28
  93.1 56.32 679
  95.1 18.00 217
  97.2 11.73 142
  107.1 4.74 57
  109.0 6.65 80
  121.1 73.77 890
  123.2 12.72 153
  135.1 82.81 999
  137.1 3.57 43
  149.1 71.25 860
  151.1 21.08 254
  163.1 37.21 449
  165.1 42.48 512
  177.2 19.48 235
  191.2 11.49 139
  205.1 5.07 61
  247.2 20.23 244
  391.0 9.66 117
//