MassBank Record: MSBNK-BGC_Munich-RP005203
ACCESSION: MSBNK-BGC_Munich-RP005203
RECORD_TITLE: Glycochenodeoxycholate; 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 52
CH$NAME: Glycochenodeoxycholate
CH$NAME: GLYCOCHENODEOXYCHOLIC ACID
CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C26H43NO5
CH$EXACT_MASS: 449.3141
CH$SMILES: C[C@H](CC/C(=N/CC(=O)O)/O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
CH$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$LINK: CAS
640-79-9
CH$LINK: CHEBI
36274
CH$LINK: KEGG
C05466
CH$LINK: LIPIDMAPS
LMST05030008
CH$LINK: PUBCHEM
CID:12544
CH$LINK: INCHIKEY
GHCZAUBVMUEKKP-GYPHWSFCSA-N
CH$LINK: CHEMSPIDER
12027
AC$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 4.724 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3209
MS$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: splash10-004r-9884000000-42e56b80f6337b57e920
PK$NUM_PEAK: 578
PK$PEAK: m/z int. rel.int.
48.0557 82 1
50.0029 82 1
53.0382 68 1
55.0184 152 3
57.0323 60 1
59.037 86 1
61.0074 60 1
62.0962 52 1
65.0138 50 1
65.0382 232 4
66.2558 52 1
68.0133 84 1
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69.0328 230 4
70.0532 76 1
71.0485 220 4
71.0853 62 1
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76.0387 49496 999
77.0958 76 1
78.042 128 2
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80.0574 78 1
81.0694 11416 230
82.073 396 7
83.0488 594 11
83.0852 2574 51
84.0448 96 1
85.0643 10170 205
87.0526 74 1
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92.0578 148 2
92.0817 104 2
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92.3079 56 1
93.0697 4080 82
94.0397 70 1
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96.0886 350 7
96.1347 58 1
96.196 64 1
97.0013 86 1
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98.0083 52 1
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98.1183 54 1
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100.0036 68 1
100.1662 64 1
101.0576 76 1
101.0963 50 1
102.0052 64 1
102.2207 64 1
102.2799 94 1
103.0164 50 1
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109.1006 3154 63
110.0018 50 1
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113.0955 138 2
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148.0349 62 1
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163.147 1048 21
164.0248 54 1
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164.1505 74 1
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//