ACCESSION: MSBNK-BGC_Munich-RP005502
RECORD_TITLE: Glycoursodeoxycholic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.256 min
AC$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$SPLASH: splash10-03di-0001900000-82246c64079bf2e8a266
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  76.0389 13546 57
  81.0698 520 2
  85.0643 504 2
  121.1004 512 2
  147.1155 508 2
  149.1325 686 2
  156.0647 264 1
  158.0807 2986 12
  161.1313 1700 7
  163.1109 386 1
  163.1487 366 1
  172.0959 378 1
  175.1472 2814 12
  176.1506 240 1
  177.1272 476 2
  186.1108 256 1
  187.1473 348 1
  189.1634 1718 7
  190.1648 404 1
  198.1108 246 1
  199.1467 396 1
  201.1631 3248 13
  202.1658 582 2
  203.1782 556 2
  211.1498 394 1
  212.1272 706 3
  213.1646 396 1
  215.1789 2834 12
  216.1829 262 1
  217.1937 346 1
  224.1283 560 2
  225.1604 364 1
  226.1441 794 3
  227.1789 400 1
  229.1581 376 1
  229.1934 784 3
  238.1435 3128 13
  239.1483 490 2
  239.1785 318 1
  240.1586 742 3
  241.1947 302 1
  243.21 830 3
  244.2134 264 1
  250.1435 428 1
  252.159 2370 10
  257.1896 488 2
  264.1582 1076 4
  266.1769 960 4
  278.1736 770 3
  280.1898 634 2
  292.1895 936 4
  294.2066 310 1
  297.2572 292 1
  304.1901 1394 5
  305.1966 306 1
  306.2053 832 3
  318.2067 686 2
  320.2224 378 1
  321.2576 11408 48
  322.261 2298 9
  332.2212 2160 9
  333.2239 458 1
  339.2678 34744 148
  340.2714 6962 29
  357.2771 562 2
  396.2894 880 3
  414.3003 233672 999
  415.3036 84426 360
  416.3062 9588 40
  417.3075 666 2
  432.3099 8664 37
  433.3136 2524 10
  434.3166 362 1
  450.3222 428 1
//