ACCESSION: MSBNK-Nihon_Univ-NU000376
RECORD_TITLE: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03di-9100810040-4d8c2c628333b6cf8556
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  58.99645 5.9686 60
  61.97171 100 999
  63.97385 0.5599 6
  68.98124 5.5439 55
  80.90281 0.2822 3
  89.01232 0.8878 9
  92.9137 1.4077 14
  94.90723 1.2286 12
  98.94016 1.9609 20
  112.97231 14.0616 140
  113.97692 0.3091 3
  119.9365 1.8835 19
  121.93289 0.3509 4
  146.95993 0.9059 9
  365.24036 1.0098 10
  393.28546 1.7955 18
  394.31462 0.3109 3
  395.27481 0.7382 7
  423.27667 4.2737 43
  424.27148 1.2071 12
  425.26746 0.2071 2
  437.28563 1.1833 12
  438.28442 0.3092 3
  443.25824 0.4054 4
  459.24434 38.3599 383
  460.25525 11.4504 114
  461.24195 11.624 116
  462.25505 5.2672 53
  465.2883 0.16 2
  467.27352 0.2667 3
  473.26734 12.039 120
  474.25505 2.4991 25
  475.25664 5.8864 59
  477.90694 0.0738 1
  481.23665 0.9728 10
  482.23263 0.2481 2
  483.29443 0.7464 7
  486.26587 6.5206 65
  487.26705 1.7736 18
  488.26925 0.3973 4
  500.28377 2.5049 25
  501.27287 5.3302 53
  502.24975 1.4989 15
  503.28046 1.7989 18
  504.25929 0.3783 4
  517.23146 1.661 17
  518.22376 0.5958 6
  519.20358 1.168 12
  528.26678 0.9844 10
  531.23735 0.4611 5
  537.27179 0.7712 8
  543.28536 1.1719 12
  544.27483 0.6396 6
  545.27897 0.5901 6
  551.29555 0.2947 3
  570.33125 0.5001 5
  847.55717 6.142 61
  848.58691 6.1345 61
  850.57951 0.42 4
  861.58057 4.4564 45
  862.58417 4.9192 49
  875.63182 0.752 8
  876.57377 0.4181 4
  883.53193 11.0597 110
  884.54823 6.3768 64
  885.54757 12.293 123
  889.60333 0.3967 4
  890.62311 0.1912 2
  897.56606 5.1235 51
  898.55507 3.1779 32
  899.52694 3.1575 32
  905.56427 0.9263 9
  906.57541 0.5295 5
  907.53385 0.5552 6
  910.57226 0.3746 4
  911.5684 1.0397 10
  912.58289 0.574 6
  913.58012 0.5564 6
  914.6492 0.3064 3
  919.55711 0.2257 2
  920.54027 0.3199 3
  925.55358 2.6439 26
  927.56271 0.6681 7
  928.58605 0.2023 2
  939.55486 0.5288 5
  941.57913 0.3226 3
//