ACCESSION: MSBNK-Keio_Univ-KO009197
RECORD_TITLE: Psychosine; LC-ESI-IT; MS3; m/z: 462/282; [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$LINK: KEGG C01747
CH$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 462/282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-3590000000-7870c604f43b51fb4a0a
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  77.2 4.24 6
  79.1 9.25 14
  80.1 2.58 4
  81.1 66.38 100
  82.3 7.25 11
  83.1 54.48 82
  85.2 6.83 10
  86.0 7.25 11
  91.1 14.08 21
  93.1 64.01 97
  95.1 149.38 226
  96.1 14.32 22
  97.1 62.00 94
  98.3 3.33 5
  100.1 25.33 38
  102.0 6.58 10
  107.1 120.34 182
  109.1 97.89 148
  110.0 11.84 18
  111.1 47.06 71
  114.0 1.50 2
  115.0 4.84 7
  121.1 177.75 268
  123.1 43.01 65
  124.1 7.75 12
  125.1 3.49 5
  135.1 135.95 205
  137.2 23.07 35
  149.1 35.48 54
  156.1 4.91 7
  163.1 8.16 12
  165.2 12.75 19
  170.1 2.33 4
  179.1 11.74 18
  182.2 8.17 12
  184.2 14.16 21
  191.1 3.58 5
  211.1 96.99 147
  212.3 7.84 12
  220.9 1.17 2
  226.1 2.42 4
  235.2 17.24 26
  236.4 12.40 19
  238.3 8.41 13
  240.3 9.57 14
  247.2 12.83 19
  252.3 358.59 542
  254.3 5.33 8
  262.3 24.48 37
  264.3 661.36 999
  265.3 83.05 125
  282.3 80.25 121
//