ACCESSION: MSBNK-BGC_Munich-RP008201
RECORD_TITLE: Glycohyodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 82

CH$NAME: Glycohyodeoxycholic acid
CH$NAME: SCHEMBL1654508
CH$NAME: 2-[4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₃NO₅
CH$EXACT_MASS: 449.3141
CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)
CH$LINK: CAS 13042-33-6
CH$LINK: PUBCHEM CID:13955650
CH$LINK: INCHIKEY SPOIYSFQOFYOFZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10444428
CH$LINK: COMPTOX DTXSID60875554

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.231 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 450.3212
MS$FOCUSED_ION: PRECURSOR_M/Z 450.3214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-01q9-0000900000-5f987eb6260882317fda
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  175.1489 236 1
  252.1592 188 1
  278.1743 196 1
  315.0705 218 1
  318.2074 210 1
  321.2528 380 2
  334.242 228 1
  339.2692 1402 8
  340.2697 236 1
  357.2792 254 1
  414.3002 159258 914
  414.3228 11368 65
  415.3035 40816 234
  416.3064 4614 26
  417.3055 262 1
  432.3108 173940 999
  432.3345 10062 57
  433.314 54300 311
  434.3158 5474 31
  435.3206 466 2
  441.3115 420 2
  450.3213 101480 582
  452.3285 3672 21
//