ACCESSION: MSBNK-Keio_Univ-KO008977
RECORD_TITLE: Glycocholic acid; LC-ESI-IT; MS3; m/z: 466/355; [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 G050
COMMENT: [MS2] KO008975

CH$NAME: Glycocholate
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
CH$NAME: Glycocholic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₄₃NO₆
CH$EXACT_MASS: 465.30904
CH$SMILES: C(C(C([H])(C4(C)1)CCC1([H])C(C(O)3)(C(CC(O)4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
CH$LINK: CAS 475-31-0
CH$LINK: CHEBI 29746
CH$LINK: KEGG C01921
CH$LINK: NIKKAJI J12.411G
CH$LINK: PUBCHEM 5027
CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N
CH$LINK: COMPTOX DTXSID2047436

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 0.70/0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 466/355
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4j-0794000000-0f642b590dea98fdd48f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  103.2 3.00 42
  115.0 11.33 158
  116.2 13.58 190
  117.1 2.75 38
  121.2 11.75 164
  123.2 5.82 81
  130.9 5.75 80
  133.1 1.08 15
  135.1 3.25 45
  137.0 6.58 92
  140.8 1.67 23
  143.1 3.76 53
  145.1 32.80 459
  147.0 32.88 460
  149.1 17.19 240
  153.0 8.59 120
  157.3 13.09 183
  159.1 31.65 443
  161.0 15.38 215
  167.1 13.42 188
  171.1 13.57 190
  173.0 5.00 70
  175.0 5.26 74
  177.0 8.84 124
  183.1 5.74 80
  187.2 2.66 37
  189.1 3.17 44
  193.1 2.91 41
  196.7 5.33 75
  199.1 11.41 160
  201.1 21.42 300
  203.1 5.74 80
  209.1 43.60 610
  211.0 15.32 214
  213.2 21.91 306
  214.1 4.50 63
  215.1 8.16 114
  219.1 2.83 40
  221.1 6.09 85
  223.2 8.33 117
  227.1 45.21 632
  231.1 17.92 251
  235.1 9.26 130
  237.2 9.50 133
  241.1 46.26 647
  245.1 1.17 16
  246.9 1.41 20
  255.2 30.51 427
  261.1 4.84 68
  271.2 4.25 59
  273.2 1.16 16
  291.1 5.00 70
  295.2 25.84 361
  299.2 18.58 260
  309.2 8.85 124
  313.2 14.34 201
  319.3 16.13 226
  337.2 71.43 999
  355.2 60.81 850
//