ACCESSION: MSBNK-Nihon_Univ-NU000378
RECORD_TITLE: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14+,15-,16+,17+,18-,19-,20+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446981
CH$LINK: INCHIKEY UYVVLXVBEQAATF-WAIVXGPNSA-N
CH$LINK: LIPIDBANK BBA0114
CH$LINK: PUBCHEM CID:5283893

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$SPLASH: splash10-03k9-8000900010-44cef62c80039c9f28c0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  61.97113 100 999
  62.48732 0.5111 5
  63.97797 0.7467 7
  68.98059 0.7401 7
  78.89983 0.7086 7
  80.89675 0.6507 7
  82.94009 0.8592 9
  92.91283 1.2577 13
  98.93338 1.9874 20
  311.15595 0.7369 7
  325.18883 0.8846 9
  339.19463 0.7995 8
  423.26063 41.0478 410
  424.26755 13.7103 137
  425.26352 2.4044 24
  426.27283 0.2075 2
  437.28158 12.3494 123
  438.2927 7.2958 73
  440.28134 0.2127 2
  459.24009 12.1441 121
  460.25098 3.1364 31
  461.23768 5.3256 53
  463.26497 0.1552 2
  465.28399 3.1589 32
  466.27606 1.3734 14
  467.26919 0.4701 5
  473.27578 2.1553 22
  474.26349 0.7757 8
  475.26509 0.7825 8
  481.21926 7.0301 70
  482.22817 1.5858 16
  483.22518 2.3554 24
  484.22322 0.3 3
  486.27436 0.5254 5
  495.24336 0.9617 10
  496.25373 0.3782 4
  497.27827 0.4381 4
  508.27242 0.6514 7
  523.26208 0.5962 6
  847.54934 4.2216 42
  848.5619 3.0408 30
  849.55789 1.1849 12
  861.5899 3.0275 30
  862.5762 2.1549 22
  863.56306 1.1029 11
  869.56556 0.8879 9
  870.5564 0.3598 4
  875.60628 0.6612 7
  883.55879 1.9105 19
  884.54005 1.1633 12
  885.55692 0.7192 7
//