ACCESSION: MSBNK-Keio_Univ-KO003802
RECORD_TITLE: Psychosine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01xa-9120000000-204d0211112b4986ce5f
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  55.100 163366.5 146
  56.300 173267.5 155
  57.400 183168.5 164
  60.100 54455.5 49
  61.100 871288.0 778
  66.900 376238.0 336
  69.000 653466.0 583
  70.100 193069.5 172
  71.900 59406.0 53
  72.900 1029704.0 919
  79.300 396040.0 354
  80.900 742575.0 663
  82.200 366337.0 327
  83.000 594060.0 530
  84.000 54455.5 49
  85.100 1074258.5 959
  86.400 113861.5 102
  90.900 603961.0 539
  93.200 465347.0 416
  94.000 49505.0 44
  95.100 772278.0 690
  96.100 430693.5 385
  97.000 658416.5 588
  98.900 79208.0 71
  100.200 89109.0 80
  100.500 39604.0 35
  107.300 400990.5 358
  109.400 351485.5 314
  110.400 118812.0 106
  112.000 49505.0 44
  121.000 217822.0 194
  123.300 64356.5 57
  126.900 44554.5 40
  135.200 44554.5 40
  144.400 14851.5 13
  146.900 173267.5 155
  148.900 79208.0 71
  207.100 49505.0 44
  236.200 44554.5 40
  238.800 34653.5 31
  252.500 500000.5 446
  264.500 668317.5 597
  265.200 34653.5 31
  276.800 44554.5 40
  282.700 1118813.0 999
  325.300 34653.5 31
  330.400 14851.5 13
//