ACCESSION: MSBNK-Nihon_Univ-NU000504
RECORD_TITLE: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay
DATE: 2016.01.13
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
COMMENT: In-suorce decay

CH$NAME: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446942
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-RIDSGAKHSA-N
CH$LINK: LIPIDBANK BBA0068
CH$LINK: PUBCHEM CID:5283854

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-052r-1001900020-eed755d66f3acb8d6ac4
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  61.00159 0.9 9
  62.00187 5.0 50
  62.97714 3.1 31
  63.97497 0.9 9
  69.00675 5.2 52
  78.96598 38.5 385
  79.9673 0.9 9
  80.92467 3.7 37
  85.03406 0.9 9
  89.03027 0.9 9
  96.96523 0.7 7
  112.98903 5.2 52
  125.00234 0.4 4
  126.90577 7.7 77
  143.03169 0.6 6
  153.03054 1.6 16
  154.97211 2.4 24
  166.9947 2.6 26
  171.0211 0.4 4
  173.00576 0.5 5
  187.00835 0.9 9
  197.96469 0.7 7
  248.95765 19.9 199
  249.96878 1.1 11
  250.99809 0.3 3
  371.26775 2.7 27
  372.26882 0.8 8
  373.27581 0.3 3
  384.94138 1.3 13
  387.26185 0.6 6
  389.26871 22.1 221
  390.27431 6.4 64
  391.28026 1.9 19
  392.29808 0.3 3
  395.23381 0.7 7
  403.28505 0.5 5
  405.2719 1.9 19
  406.26967 0.5 5
  407.27694 100.0 999
  408.28165 27.9 279
  409.28934 5.2 52
  410.28959 0.5 5
  411.26267 1.1 11
  412.27483 0.4 4
  421.29747 9.7 97
  422.30853 3.0 30
  423.31284 0.8 8
  425.29135 0.8 8
  427.24884 1.6 16
  429.26266 17.1 171
  430.26614 4.3 43
  431.27863 0.8 8
  439.30351 64.4 643
  440.30933 18.4 184
  441.31261 3.3 33
  442.32208 0.5 5
  443.2853 0.4 4
  449.24027 0.6 6
  451.31218 0.5 5
  459.28108 0.4 4
  461.29085 5.9 59
  462.29513 1.6 16
  465.24852 1.8 18
  466.25692 0.5 5
  467.25337 0.7 7
  471.25922 0.7 7
  476.2805 0.5 5
  483.2986 0.9 9
  487.24714 0.5 5
  489.28101 1.8 18
  490.29134 0.6 6
  511.26914 0.7 7
  519.30148 0.6 6
  520.92053 0.6 6
  543.258 1.3 13
  565.26439 0.7 7
  583.3154 1.8 18
  605.29025 0.6 6
  797.58565 0.8 8
  815.56382 0.7 7
  816.58425 0.4 4
  837.54564 40.8 408
  838.55135 21.7 217
  839.55578 7.1 71
  840.57246 1.7 17
  841.59161 0.5 5
  859.54047 2.7 27
  860.54377 1.3 13
  861.54446 0.5 5
  881.55052 1.3 13
  882.55308 0.7 7
//