ACCESSION: MSBNK-Nihon_Univ-NU000423
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2015.02.02)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18+,19-,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446936
CH$LINK: INCHIKEY AIHWGPJJINPTRP-HDTBEFIJSA-N
CH$LINK: LIPIDBANK BBA0061
CH$LINK: PUBCHEM CID:5283848

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-1000900020-cc5afd0e15622612458c
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  51.25476 0.1165 1
  61.19195 1.1254 11
  62.19006 4.9892 50
  64.15956 0.4189 4
  65.16449 0.353 4
  69.17904 12.7972 128
  70.18137 0.1566 2
  73.18131 0.1578 2
  79.11976 6.7542 67
  80.11697 0.5133 5
  81.13691 0.5753 6
  85.1759 0.2005 2
  89.16545 0.1898 2
  92.18588 0.1006 1
  93.13392 0.2951 3
  96.08137 0.1045 1
  97.08834 0.9387 9
  99.13057 0.4113 4
  113.089 2.4169 24
  125.09075 0.3096 3
  129.1035 0.1489 1
  141.07621 0.3374 3
  143.10152 0.2722 3
  153.09616 0.4407 4
  155.03744 0.5424 5
  167.04881 0.5064 5
  175.01847 0.2891 3
  181.023 0.2235 2
  187.06096 0.1804 2
  198.00492 0.1702 2
  211.01929 0.1678 2
  212.11202 0.4401 4
  227.00891 0.183 2
  227.2282 0.2989 3
  241.2453 0.1934 2
  248.98542 3.172 32
  249.9903 0.1342 1
  250.17527 0.1522 2
  253.24224 0.2154 2
  255.25844 0.9747 10
  256.26325 0.1562 2
  265.1751 0.2634 3
  268.98118 0.1215 1
  269.27444 0.1707 2
  281.26734 0.292 3
  283.28756 0.5489 5
  293.19954 0.1175 1
  297.17387 0.381 4
  311.18159 0.931 9
  312.18457 0.1717 2
  325.20043 0.8653 9
  326.21084 0.1971 2
  339.21595 0.6314 6
  371.26941 0.4788 5
  372.27153 0.1093 1
  384.94299 0.1387 1
  389.27759 1.853 19
  390.2826 0.529 5
  391.28698 0.2755 3
  405.26994 0.5495 5
  407.27716 100 999
  408.28101 28.2537 282
  408.85203 0.1209 1
  409.28345 5.1832 52
  410.29612 0.4107 4
  411.27583 0.0861 1
  421.28193 0.2189 2
  425.29468 0.1734 2
  427.2509 0.301 3
  429.26223 2.3678 24
  430.2667 0.5652 6
  431.27277 0.1556 2
  439.29827 28.6201 286
  440.30415 8.4908 85
  441.31524 1.5632 16
  442.32172 0.2192 2
  443.26108 0.2932 3
  461.28045 0.8517 9
  462.29288 0.266 3
  465.23232 1.0987 11
  466.24201 0.2906 3
  467.24065 0.443 4
  475.25766 4.7466 47
  476.26637 1.4929 15
  477.28392 0.3586 4
  483.2693 0.1804 2
  492.25194 0.2064 2
  497.24828 0.589 6
  498.25226 0.1972 2
  519.27769 0.4033 4
  521.27022 0.3917 4
  543.2406 0.9049 9
  544.24689 0.2851 3
  565.22589 0.169 2
  583.28908 0.622 6
  584.27874 0.1727 2
  657.21082 0.5858 6
  658.21673 0.2461 2
  815.53084 9.9656 100
  816.53009 5.521 55
  817.55035 1.7775 18
  818.5609 0.5021 5
  837.51031 16.0296 160
  838.51154 8.7321 87
  839.31626 0.0784 1
  839.52647 2.9384 29
  840.52975 0.8892 9
  841.53878 0.2183 2
  853.51711 0.1464 1
  859.50939 0.8653 9
  860.50449 0.4449 4
  895.48455 0.2237 2
  905.52273 0.358 4
  906.52873 0.211 2
  927.48471 0.1773 2
//