ACCESSION: MSBNK-Antwerp_Univ-METOX_N105812_E098
RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+
DATE: 2022.04.07
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1120
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$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$FOCUSED_ION: BASE_PEAK 415.2121
MS$FOCUSED_ION: PRECURSOR_M/Z 466.2986
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 98427
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$SPLASH: splash10-014i-0423900000-035d83b698157d287491
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0529 C6H7+ 1 79.0542 -16.77
  81.0695 C6H9+ 1 81.0699 -4.07
  83.0851 C6H11+ 1 83.0855 -5.31
  107.0844 C8H11+ 1 107.0855 -10.93
  109.1007 C8H13+ 1 109.1012 -4.07
  121.0999 C9H13+ 1 121.1012 -10.32
  123.1145 C9H15+ 1 123.1168 -19.3
  126.022 C2H8NO3S+ 1 126.0219 0.33
  135.1165 C10H15+ 1 135.1168 -2.67
  137.1261 C6H19NS+ 1 137.1233 20.51
  144.0933 C11H12+ 2 144.0934 -0.15
  149.1329 C11H17+ 2 149.1325 3.1
  159.115 C12H15+ 1 159.1168 -11.59
  161.1352 C9H21S+ 2 161.1358 -3.74
  163.1458 C12H19+ 1 163.1481 -14.44
  173.1312 C13H17+ 1 173.1325 -7.13
  177.1624 C13H21+ 1 177.1638 -7.77
  178.1298 C8H20NOS+ 1 178.126 21.13
  179.1481 C9H23OS+ 2 179.1464 9.42
  184.165 C8H24O4+ 2 184.1669 -10.45
  187.149 C14H19+ 2 187.1481 4.48
  189.1622 C14H21+ 1 189.1638 -8.31
  191.1445 C13H19O+ 2 191.143 7.57
  201.1626 C15H21+ 2 201.1638 -5.75
  205.1558 C14H21O+ 1 205.1587 -14.2
  208.0659 C7H14NO4S+ 1 208.0638 9.95
  209.1362 C13H21S+ 3 209.1358 1.66
  213.1617 C16H21+ 1 213.1638 -9.7
  217.1928 C16H25+ 1 217.1951 -10.6
  227.1838 C14H27S+ 3 227.1828 4.22
  229.1979 C14H29S+ 2 229.1984 -2.56
  231.1709 C16H23O+ 1 231.1743 -14.81
  231.2095 C17H27+ 2 231.2107 -5.48
  233.1854 C12H27NOS+ 2 233.1808 19.7
  236.0912 C12H14NO4+ 3 236.0917 -2.21
  250.1151 C10H20NO4S+ 2 250.1108 17.29
  259.2047 C18H27O+ 2 259.2056 -3.53
  262.1072 C14H16NO4+ 3 262.1074 -0.89
  274.1078 C15H16NO4+ 3 274.1074 1.39
  276.0713 C14H14NO3S+ 3 276.0689 8.77
  276.128 C12H22NO4S+ 2 276.1264 5.86
  278.1411 C12H24NO4S+ 2 278.1421 -3.28
  288.1246 C16H18NO4+ 3 288.123 5.42
  290.1362 C16H20NO4+ 4 290.1387 -8.66
  299.2766 C19H39S+ 3 299.2767 -0.22
  302.1426 C14H24NO4S+ 2 302.1421 1.79
  304.1564 C14H26NO4S+ 3 304.1577 -4.44
  316.1548 C18H22NO4+ 3 316.1543 1.47
  317.1594 C19H25O2S+ 4 317.157 7.55
  318.1717 C15H28NO4S+ 3 318.1734 -5.05
  323.2737 C24H35+ 2 323.2733 1.14
  324.277 C24H36+ 4 324.2812 -12.92
  328.1568 C16H26NO4S+ 3 328.1577 -2.81
  330.1744 C16H28NO4S+ 3 330.1734 3.25
  341.2841 C24H37O+ 3 341.2839 0.59
  342.2833 C20H40NOS+ 5 342.2825 2.21
  344.1865 C20H26NO4+ 3 344.1856 2.55
  358.2029 C21H28NO4+ 3 358.2013 4.56
  370.2045 C19H32NO4S+ 3 370.2047 -0.42
  384.2207 C20H34NO4S+ 4 384.2203 1.14
  385.2664 C21H39NO3S+ 3 385.2645 4.77
  386.2877 C25H40NS+ 3 386.2876 0.16
  448.2814 C26H42NO3S+ 1 448.288 -14.66
  466.2986 C26H44NO4S+ 1 466.2986 0.01
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  79.0529 256.3 23
  81.0695 109.2 9
  83.0851 189.5 17
  107.0844 75.3 6
  109.1007 288.4 26
  121.0999 210.5 19
  123.1145 32.2 2
  126.022 1981.4 179
  135.1165 336.6 30
  137.1261 51.3 4
  144.0933 74.1 6
  149.1329 544.9 49
  159.115 53.3 4
  161.1352 255.3 23
  163.1458 161.6 14
  173.1312 149.1 13
  177.1624 168.6 15
  178.1298 49.8 4
  179.1481 21.2 1
  184.165 200.3 18
  187.149 115.4 10
  189.1622 528.2 47
  191.1445 67 6
  201.1626 53.5 4
  205.1558 42 3
  208.0659 133.1 12
  209.1362 87.9 7
  213.1617 349.3 31
  217.1928 192.2 17
  227.1838 30.2 2
  229.1979 306.5 27
  231.1709 70.8 6
  231.2095 261.2 23
  233.1854 85.9 7
  236.0912 93.7 8
  250.1151 248.7 22
  259.2047 103 9
  262.1072 99 8
  274.1078 136.3 12
  276.0713 148 13
  276.128 164 14
  278.1411 29.3 2
  288.1246 92.4 8
  290.1362 138.6 12
  299.2766 40 3
  302.1426 364.3 32
  304.1564 237 21
  316.1548 167.2 15
  317.1594 77.6 7
  318.1717 141 12
  323.2737 694.6 62
  324.277 127 11
  328.1568 47 4
  330.1744 330.7 29
  341.2841 1579.5 142
  342.2833 198.2 17
  344.1865 112.1 10
  358.2029 168 15
  370.2045 171.7 15
  384.2207 223 20
  385.2664 50 4
  386.2877 54.6 4
  448.2814 166.2 15
  466.2986 11054 999
//