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MassBank Record: KO003799

Psychosine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003799
RECORD_TITLE: Psychosine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03di-0050900000-fc686ff1f18da1de6851
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  95.100 19802.0 1
  96.900 19802.0 1
  99.200 29703.0 2
  120.800 29703.0 2
  127.100 29703.0 2
  135.400 59406.0 4
  147.800 44554.5 3
  163.100 74257.5 4
  211.200 69307.0 4
  211.800 14851.5 1
  218.200 34653.5 2
  234.400 113861.5 7
  245.300 24752.5 1
  247.400 262376.5 16
  252.600 84158.5 5
  264.600 6831690.0 410
  265.400 207921.0 12
  266.500 480198.5 29
  282.500 7663374.0 460
  293.700 19802.0 1
  300.700 2237626.0 134
  303.200 9901.0 1
  324.400 29703.0 2
  341.500 376238.0 23
  355.600 14851.5 1
  359.400 54455.5 3
  364.100 14851.5 1
  396.300 44554.5 3
  402.000 14851.5 1
  409.100 54455.5 3
  414.700 202970.5 12
  426.700 178218.0 11
  429.500 653466.0 39
  444.700 6534660.0 392
  445.200 900991.0 54
  463.000 16658432.5 999
//

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