ACCESSION: MSBNK-Nihon_Univ-NU000447
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446984
CH$LINK: INCHIKEY WGGZRKVUOFMQHM-VCELIZGUSA-N
CH$LINK: LIPIDBANK BBA0116
CH$LINK: PUBCHEM CID:5283896

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$SPLASH: splash10-006t-0014900060-4ebbe9a76fe7fb62c512
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  69.54399 1.9761 20
  265.1508 8.4872 85
  282.10184 7.0883 71
  283.13222 2.9433 29
  293.16593 3.2901 33
  297.15517 11.5126 115
  308.18698 7.0134 70
  309.17064 3.7829 38
  311.16344 31.0705 310
  312.17266 3.6757 37
  313.17308 2.8902 29
  325.18603 26.6046 266
  326.20707 8.8052 88
  328.2326 1.5018 15
  329.23702 0.9111 9
  331.15394 1.3716 14
  336.18125 7.5051 75
  339.20279 19.6083 196
  340.2021 3.7744 38
  341.21377 1.9635 20
  423.28297 60.2668 602
  424.27779 39.7184 397
  426.59954 0.9857 10
  459.2512 87.3799 873
  460.26212 23.7232 237
  461.24884 25.3575 253
  465.29526 0.7716 8
  466.211 1.1275 11
  467.26777 1.2505 12
  479.22913 2.0812 21
  486.28616 16.3207 163
  487.27435 4.7135 47
  537.26623 3.2864 33
  610.61843 2.4439 24
  611.43423 1.2803 13
  612.51308 1.261 13
  721.42886 2.9135 29
  734.51522 1.1732 12
  735.48985 7.637 76
  847.57027 100 999
  848.58286 57.2649 572
  849.59606 21.0859 211
  853.53435 1.633 16
  856.55009 2.6703 27
  862.64947 2.1164 21
  869.55233 5.0762 51
  883.54568 9.5202 95
  886.54374 1.3271 13
  911.65385 2.5393 25
  943.09556 0.7053 7
//