ACCESSION: MSBNK-Antwerp_Univ-METOX_N105813_A098
RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1058

CH$NAME: Lithocholyltaurine
CH$NAME: Taurolithocholic acid
CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₅NO₅S
CH$EXACT_MASS: 483.3018
CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
CH$LINK: CAS 516-90-5
CH$LINK: CHEBI 36259
CH$LINK: KEGG C02592
CH$LINK: LIPIDMAPS LMST05040003
CH$LINK: PUBCHEM CID:439763
CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N
CH$LINK: CHEMSPIDER 388820

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-343
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 415.2126
MS$FOCUSED_ION: PRECURSOR_M/Z 466.2986
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58899
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-056s-2910000000-56b180a6469be4901947
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0269 H6O4+ 1 70.0261 11.7
  79.0545 C6H7+ 1 79.0542 4.05
  81.0705 C6H9+ 1 81.0699 7.2
  83.0857 C6H11+ 1 83.0855 2.02
  91.0543 C7H7+ 1 91.0542 0.49
  93.069 C7H9+ 1 93.0699 -8.97
  95.086 C7H11+ 1 95.0855 5.45
  97.0656 C6H9O+ 1 97.0648 8.8
  97.0996 C7H13+ 1 97.1012 -16.33
  98.9765 C3HNOS+ 2 98.9773 -8.73
  102.0898 C2H14O4+ 2 102.0887 11.19
  105.0681 C8H9+ 1 105.0699 -16.76
  106.0634 C4H10O3+ 3 106.0624 8.89
  107.0869 C8H11+ 2 107.0855 12.95
  108.9949 C2H5O3S+ 1 108.9954 -4.44
  109.1014 C8H13+ 1 109.1012 1.61
  111.2187 C3H29NO2+ 1 111.2193 -5.19
  119.0847 C9H11+ 1 119.0855 -7.12
  121.1008 C9H13+ 1 121.1012 -3.26
  123.1167 C9H15+ 1 123.1168 -0.89
  126.0222 C2H8NO3S+ 1 126.0219 1.81
  127.0235 C6H7OS+ 2 127.0212 18.22
  131.0869 C10H11+ 2 131.0855 10.76
  133.1002 C10H13+ 1 133.1012 -7.39
  135.0821 C9H11O+ 2 135.0804 12.23
  135.1173 C10H15+ 2 135.1168 3.57
  137.0953 C9H13O+ 1 137.0961 -5.77
  141.068 C11H9+ 1 141.0699 -13.02
  145.1017 C11H13+ 2 145.1012 3.67
  147.1189 C8H19S+ 2 147.1202 -9.05
  149.1321 C11H17+ 2 149.1325 -2.38
  150.1348 C7H20NS+ 1 150.1311 24.56
  157.1008 C12H13+ 2 157.1012 -2.31
  159.115 C12H15+ 1 159.1168 -11.54
  163.1496 C12H19+ 2 163.1481 9.29
  165.1321 C8H21OS+ 2 165.1308 7.91
  166.0526 C5H12NO3S+ 2 166.0532 -3.99
  171.1193 C10H19S+ 2 171.1202 -5.53
  173.132 C13H17+ 2 173.1325 -2.5
  175.1457 C13H19+ 1 175.1481 -14.08
  177.1265 C12H17O+ 2 177.1274 -4.92
  177.1622 C13H21+ 1 177.1638 -8.82
  180.0322 C5H10NO4S+ 2 180.0325 -1.57
  187.1489 C14H19+ 2 187.1481 4.25
  189.1685 C11H25S+ 2 189.1671 7.24
  192.0341 C6H10NO4S+ 1 192.0325 8.48
  194.0489 C6H12NO4S+ 2 194.0482 3.7
  201.17 C11H23NO2+ 2 201.1723 -11.69
  202.1022 C10H18O2S+ 2 202.1022 -0.04
  203.1788 C15H23+ 2 203.1794 -2.97
  208.0601 C10H10NO4+ 3 208.0604 -1.56
  213.1609 C16H21+ 1 213.1638 -13.47
  215.179 C16H23+ 2 215.1794 -1.77
  219.1755 C15H23O+ 2 219.1743 5.24
  231.1699 C16H23O+ 2 231.1743 -19.15
  241.1915 C18H25+ 2 241.1951 -14.86
  248.0906 C13H14NO4+ 3 248.0917 -4.73
  278.1368 C15H20NO4+ 4 278.1387 -6.76
  292.1586 C13H26NO4S+ 2 292.1577 2.93
  297.2401 C18H33O3+ 4 297.2424 -7.72
  313.2897 C23H37+ 2 313.289 2.17
  323.2763 C21H39S+ 3 323.2767 -1.29
  341.2852 C24H37O+ 3 341.2839 3.7
  342.2883 C24H38O+ 4 342.2917 -10
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  70.0269 131.9 50
  79.0545 60 23
  81.0705 805.1 310
  83.0857 410 157
  91.0543 399.6 153
  93.069 264.4 101
  95.086 644.7 248
  97.0656 56.2 21
  97.0996 106.1 40
  98.9765 76.2 29
  102.0898 183.8 70
  105.0681 281.1 108
  106.0634 102.2 39
  107.0869 986.9 380
  108.9949 126.8 48
  109.1014 775 298
  111.2187 42 16
  119.0847 630.4 242
  121.1008 837.8 322
  123.1167 63.7 24
  126.0222 2594.1 999
  127.0235 141.3 54
  131.0869 321.7 123
  133.1002 249 95
  135.0821 161.4 62
  135.1173 993.6 382
  137.0953 73.5 28
  141.068 81.8 31
  145.1017 429.1 165
  147.1189 226 87
  149.1321 989.3 380
  150.1348 90.1 34
  157.1008 82.3 31
  159.115 240.1 92
  163.1496 190.1 73
  165.1321 36 13
  166.0526 143.7 55
  171.1193 130.3 50
  173.132 248.7 95
  175.1457 204.1 78
  177.1265 273 105
  177.1622 119.8 46
  180.0322 168.2 64
  187.1489 317 122
  189.1685 251.2 96
  192.0341 97.4 37
  194.0489 64.8 24
  201.17 63.4 24
  202.1022 70 26
  203.1788 153.7 59
  208.0601 179.8 69
  213.1609 92.4 35
  215.179 372 143
  219.1755 256.4 98
  231.1699 35.8 13
  241.1915 100.6 38
  248.0906 54.8 21
  278.1368 52 20
  292.1586 63.4 24
  297.2401 58.2 22
  313.2897 142.1 54
  323.2763 54.6 21
  341.2852 15.8 6
  342.2883 50.5 19
//