ACCESSION: MSBNK-Nihon_Univ-NU000377
RECORD_TITLE: 1b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03di-9000700020-5a35f2435f4208c9fddb
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  58.99639 1.0253 10
  61.97165 100 999
  62.52046 0.4515 5
  68.98117 8.6863 87
  82.94078 0.7089 7
  92.9136 2.5437 25
  94.91288 1.4066 14
  98.94006 1.3442 13
  112.97219 1.1183 11
  325.19152 0.5369 5
  423.27625 13.3012 133
  424.27106 4.999 50
  425.27919 0.8195 8
  437.28519 3.6741 37
  438.29632 1.1375 11
  439.27156 0.4561 5
  459.24388 33.6294 336
  460.25478 9.909 99
  460.7733 0.4953 5
  461.24148 12.4421 124
  462.25458 3.1167 31
  465.28783 1.0718 11
  466.30536 0.345 3
  473.26687 7.5471 75
  474.25458 1.2546 13
  475.25616 2.1129 21
  476.27167 0.6767 7
  481.23616 2.0585 21
  482.23215 0.5795 6
  483.24212 0.6803 7
  486.26538 0.9314 9
  501.28556 2.4739 25
  502.24925 0.773 8
  503.26674 0.9486 9
  508.27662 0.4825 5
  847.55632 7.1315 71
  848.56889 5.5732 56
  861.57971 5.6597 57
  862.566 3.382 34
  863.57017 1.4462 14
  864.60959 0.554 6
  869.55535 0.5663 6
  875.6135 1.2511 12
  876.59034 0.8661 9
  883.53104 2.9223 29
  884.56487 1.7277 17
  885.54668 2.202 22
  889.62001 0.3181 3
  897.56516 1.4187 14
  898.55416 0.9391 9
  899.52603 0.915 9
  905.56336 0.5322 5
//