ACCESSION: MSBNK-Keio_Univ-KO003801
RECORD_TITLE: Psychosine; LC-ESI-QQ; MS2; CE:40 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: 461.33525
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$LINK: KEGG C01747
CH$LINK: NIKKAJI J39.570F
CH$LINK: PUBCHEM SID:4881
CH$LINK: INCHIKEY HHJTWTPUPVQKNA-PIIMIWFASA-N

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 40 V

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

PK$SPLASH: splash10-001i-3190000000-1fd13b9e7440022c75a0
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  56.000 84158.5 8
  57.200 94059.5 9
  61.100 594060.0 54
  67.000 118812.0 11
  69.300 237624.0 22
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  80.900 549505.5 50
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  83.200 331683.5 30
  84.500 24752.5 2
  85.100 920793.0 84
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  90.900 965347.5 88
  93.000 400990.5 37
  94.100 34653.5 3
  95.000 623763.0 57
  96.100 287129.0 26
  96.900 905941.5 83
  99.000 74257.5 7
  101.000 24752.5 2
  102.600 34653.5 3
  107.200 405941.0 37
  109.400 579208.5 53
  110.400 94059.5 9
  111.300 237624.0 22
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  117.300 29703.0 3
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  133.100 24752.5 2
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  396.500 108911.0 10
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  426.600 69307.0 6
//