ACCESSION: MSBNK-BGC_Munich-RP005202
RECORD_TITLE: Glycochenodeoxycholate; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-03di-0000900000-6a46649db87e26e11f9c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  76.0388 6862 23
  85.0647 356 1
  147.116 342 1
  149.1325 336 1
  158.0809 2536 8
  161.1319 842 2
  175.1479 1310 4
  189.1642 1328 4
  201.1638 1726 5
  202.1681 428 1
  203.1809 416 1
  213.1613 328 1
  215.1793 1832 6
  224.1276 334 1
  226.1448 454 1
  229.195 322 1
  238.1446 1922 6
  240.16 310 1
  243.2109 544 1
  250.1431 402 1
  252.1602 1266 4
  257.1901 368 1
  264.1588 692 2
  266.1755 616 2
  278.1752 672 2
  280.1898 452 1
  292.191 700 2
  304.1906 1072 3
  305.1931 302 1
  306.2062 516 1
  318.2059 378 1
  321.2577 5626 18
  322.262 1146 3
  332.2234 1412 4
  339.2682 19476 65
  340.2724 4068 13
  341.2742 704 2
  396.2893 532 1
  414.2999 296488 999
  415.3035 100940 340
  416.3064 13464 45
  417.3077 680 2
  432.3108 52228 175
  433.3142 17072 57
  434.3166 1804 6
  450.3209 1244 4
//