MassBank Record: KO009198

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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: 461.33525
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 9.899999618530273 119.0
  81.2 42.18000030517578 509.0
  91.1 2.3299999237060547 28.0
  93.1 56.31999969482422 679.0
  95.1 18.0 217.0
  97.2 11.729999542236328 142.0
  107.1 4.739999771118164 57.0
  109.0 6.650000095367432 80.0
  121.1 73.7699966430664 890.0
  123.2 12.720000267028809 153.0
  135.1 82.80999755859375 999.0
  137.1 3.569999933242798 43.0
  149.1 71.25 860.0
  151.1 21.079999923706055 254.0
  163.1 37.209999084472656 449.0
  165.1 42.47999954223633 512.0
  177.2 19.479999542236328 235.0
  191.2 11.489999771118164 139.0
  205.1 5.070000171661377 61.0
  247.2 20.229999542236328 244.0
  391.0 9.65999984741211 117.0
//