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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-0ab9-0019400000-cb955d57af5c1529b06f
PK$ANNOTATION: m/z struct. num formula mass
  355.2 0 1 C24H35O2 355.26371
  373.2 0 1 C24H37O3 373.27427
  412.1 0 1 C26H38NO3 412.28517
  430.2 0 1 C26H40NO4 430.29573
  448.2 0 1 C26H42NO5 448.3063
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  128.1 2.73 1
  133.1 1.93 1
  135.0 10.00 3
  145.0 1.20 1
  146.8 9.60 3
  149.0 17.67 6
  153.1 7.80 2
  155.1 0.87 1
  157.0 12.67 4
  159.1 25.07 8
  161.0 4.07 1
  163.1 1.67 1
  165.1 1.20 1
  167.1 20.07 6
  171.2 7.13 2
  173.1 4.13 1
  174.1 3.67 1
  175.1 1.40 1
  179.1 2.93 1
  181.1 5.53 2
  185.1 10.27 3
  187.0 19.46 6
  189.2 4.60 1
  193.1 22.27 7
  195.1 6.93 2
  199.1 21.93 7
  201.1 12.27 4
  203.1 18.27 6
  203.9 3.73 1
  209.1 72.20 22
  210.1 8.87 3
  211.1 9.80 3
  213.1 86.47 27
  215.1 17.67 6
  223.1 25.13 8
  225.1 44.88 14
  227.2 60.47 19
  229.2 8.80 3
  231.1 5.60 2
  235.0 4.67 1
  239.0 1.60 1
  241.1 46.00 14
  243.1 3.40 1
  245.0 24.20 8
  247.1 14.73 5
  250.1 12.60 4
  251.1 11.40 4
  252.9 2.40 1
  255.2 18.46 6
  257.1 4.93 2
  259.2 16.07 5
  263.4 1.60 1
  265.0 8.40 3
  266.2 4.27 1
  269.2 5.00 2
  273.2 16.07 5
  275.2 4.13 1
  276.0 4.13 1
  278.2 4.20 1
  279.2 12.40 4
  287.9 14.27 4
  289.4 1.53 1
  293.1 5.67 2
  295.2 20.20 6
  299.1 10.33 3
  302.7 7.73 2
  309.0 1.40 1
  313.2 13.13 4
  318.1 2.73 1
  319.2 174.34 54
  326.2 2.27 1
  329.1 1.73 1
  337.2 217.47 68
  338.1 16.81 5
  339.3 1.93 1
  346.1 1.40 1
  349.4 3.27 1
  350.9 2.00 1
  354.4 14.73 5
  355.2 3207.94 999
  356.1 11.93 4
  358.2 1.47 1
  360.3 2.73 1
  373.2 1692.71 527
  374.1 142.35 44
  375.0 25.87 8
  376.5 25.67 8
  377.4 1.67 1
  379.1 1.73 1
  380.2 1.67 1
  391.1 22.33 7
  391.9 11.06 3
  395.0 12.00 4
  397.4 1.47 1
  400.0 4.27 1
  403.9 3.27 1
  410.1 2.07 1
  411.0 0.93 1
  412.1 401.66 125
  413.2 3.00 1
  419.2 3.13 1
  421.1 3.20 1
  425.2 0.87 1
  429.5 4.40 1
  430.2 816.08 254
  431.2 72.54 23
  432.1 24.20 8
  433.0 16.86 5
  434.1 7.60 2
  438.8 8.20 3
  446.1 1.93 1
  447.0 4.07 1
  448.2 1095.29 341
  449.1 157.39 49
  449.9 67.80 21
  450.8 46.67 15
  451.8 38.26 12
  452.9 29.00 9
  453.9 12.00 4
  458.2 24.27 8
  459.1 29.87 9
  460.0 12.73 4
  461.0 9.47 3
  461.9 8.87 3
  463.1 38.00 12
  464.2 9.87 3
  465.1 28.93 9
  466.1 61.34 19
  467.0 20.47 6
  468.1 5.27 2
  480.5 1.40 1
  481.3 2.00 1
  483.9 6.67 2
  487.6 3.00 1
  492.2 5.00 2
  504.1 1.00 1
  511.0 60.34 19
  512.1 12.93 4
  516.6 4.67 1
  519.0 5.53 2
//