ACCESSION: MSBNK-Keio_Univ-KO009195
RECORD_TITLE: Psychosine; LC-ESI-IT; MS2; m/z: 462; [M+H]+
DATE: 2011.05.10 (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

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

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

PK$SPLASH: splash10-0006-0050900000-ca248b34cc08f3801c75
PK$ANNOTATION: m/z struct. num formula mass
  264.3 1 1 C18H34N 264.26913
  282.3 0 1 C18H36NO 282.27969
  444.2 0 1 C24H46NO6 444.33251
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  128.1 36.62 1
  133.1 77.95 1
  135.1 1590.49 4
  137.1 371.68 1
  137.9 64.45 1
  141.1 52.68 1
  144.2 132.82 1
  147.1 259.74 1
  149.1 1668.55 4
  151.2 460.06 1
  154.0 47.20 1
  162.1 127.98 1
  163.1 523.35 1
  165.1 542.08 1
  167.1 41.67 1
  169.1 28.34 1
  177.2 99.90 1
  178.1 105.04 1
  180.1 368.87 1
  182.2 51.20 1
  184.2 176.93 1
  191.1 284.73 1
  192.9 39.48 1
  197.1 114.34 1
  199.1 32.97 1
  201.1 78.23 1
  205.2 279.47 1
  208.2 83.25 1
  211.1 490.16 1
  219.2 80.00 1
  221.3 58.26 1
  222.2 43.61 1
  228.9 29.31 1
  236.3 97.92 1
  238.2 23.08 1
  245.2 103.74 1
  247.2 9132.56 23
  249.2 46.03 1
  250.3 99.37 1
  252.3 363.99 1
  259.3 43.84 1
  262.1 52.09 1
  263.6 149.75 1
  264.3 174297.75 435
  265.3 2088.77 5
  266.3 6225.55 16
  269.3 118.81 1
  275.4 14.06 1
  277.3 408.59 1
  280.3 267.95 1
  281.0 19.86 1
  281.6 193.32 1
  282.3 84601.96 211
  283.2 489.66 1
  289.2 408.49 1
  292.4 18.95 1
  293.2 59.31 1
  294.4 122.90 1
  295.4 271.01 1
  297.2 14.72 1
  299.4 150.50 1
  300.3 4716.46 12
  301.4 447.96 1
  303.4 264.04 1
  306.4 48.95 1
  307.3 244.86 1
  308.3 19.11 1
  311.2 15.84 1
  313.3 280.22 1
  314.9 93.90 1
  319.3 133.29 1
  324.2 107.60 1
  327.3 95.54 1
  331.3 380.53 1
  332.4 51.34 1
  333.4 70.42 1
  334.2 221.16 1
  336.3 184.69 1
  337.3 22.31 1
  342.4 78.12 1
  345.5 86.71 1
  348.3 105.57 1
  349.2 37.11 1
  355.3 268.18 1
  357.1 148.01 1
  360.1 254.91 1
  363.2 43.34 1
  373.2 239.60 1
  378.1 193.59 1
  380.9 21.89 1
  384.7 100.82 1
  386.9 144.19 1
  390.4 201.01 1
  391.3 303.57 1
  396.4 175.40 1
  408.3 1189.62 3
  409.2 1049.09 3
  414.3 1627.88 4
  417.8 83.59 1
  425.5 205.15 1
  426.3 4390.86 11
  427.3 367.57 1
  434.2 19.09 1
  435.4 56.31 1
  442.0 324.92 1
  443.2 4399.46 11
  444.2 400536.93 999
  445.1 359.84 1
  448.7 76.09 1
  462.2 15989.05 40
  463.3 302.39 1
  478.8 66.71 1
  506.2 87.54 1
  506.9 16.70 1
//