MassBank Record: MSBNK-BGC_Munich-RP005503
ACCESSION: MSBNK-BGC_Munich-RP005503
RECORD_TITLE: Glycoursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40; 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 55
CH$NAME: Glycoursodeoxycholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5S,7S,10S,13R,17R)-3,7-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]pentanoyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C26H43NO5
CH$EXACT_MASS: 449.3141
CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19?,20?,21+,24?,25+,26-/m1/s1
CH$LINK: CAS
64480-66-6
CH$LINK: PUBCHEM
CID:93353
CH$LINK: INCHIKEY
GHCZAUBVMUEKKP-NHIHLBCISA-N
CH$LINK: CHEMSPIDER
84278
CH$LINK: COMPTOX
DTXSID60945403
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.256 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 432.3104
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$SPLASH: splash10-004i-8973000000-83acd055241414b35fe4
PK$NUM_PEAK: 565
PK$PEAK: m/z int. rel.int.
45.1512 46 1
47.0239 62 1
50.0476 46 1
51.1043 68 1
55.0174 60 1
55.1117 82 2
55.1692 52 1
56.0495 60 1
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62.2484 42 1
63.0074 50 1
66.0082 48 1
68.05 48 1
68.0837 78 1
69.0696 1996 49
71.0477 108 2
71.0856 50 1
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76.0387 40398 999
81.0694 11206 277
82.04 114 2
82.1794 44 1
83.0484 708 17
83.085 2726 67
84.0055 64 1
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85.0643 7310 180
86 46 1
86.0608 66 1
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92.1315 42 1
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94.0995 42 1
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100.1551 66 1
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101.0952 46 1
102.1482 70 1
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103.3197 56 1
104.0237 100 2
105.0689 3122 77
106.0728 194 4
106.1344 50 1
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108.0889 400 9
108.3228 44 1
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111.2098 66 1
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//
