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MassBank Record: NU000340

3alpha,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000340
RECORD_TITLE: 3alpha,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V
DATE: 2016.01.19 (Created 2013.02.27)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3alpha,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0097
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-JWQTVRMOSA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-2115900020-90c415c5437f8b00648c
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.71 3916 22
  61.68 4488 25
  68.76 42765 237
  70.78 4048 22
  79.72 2112 12
  82.82 4415 24
  94.86 6443 36
  96.78 2209 12
  106.93 3685 20
  108.92 4660 26
  112.85 5859 32
  139.02 15194 84
  182.98 2682 15
  205.14 6643 37
  231.17 3391 19
  233.18 4004 22
  247.17 4533 25
  248.96 2813 16
  287.24 4852 27
  291.23 5992 33
  301.22 5042 28
  325.25 4051 22
  341.25 8419 47
  343.26 29767 165
  344.27 7800 43
  345.28 3513 19
  359.26 21937 122
  360.26 6268 35
  361.27 35881 199
  362.28 10730 59
  363.29 3685 20
  371.26 2539 14
  389.27 4807 27
  391.28 5234 29
  393.30 5700 32
  405.27 3694 20
  407.28 180307 999
  408.28 51630 286
  409.28 9286 51
  427.25 4987 28
  429.26 5052 28
  443.25 2700 15
  815.57 17038 94
  816.57 9445 52
  837.55 30067 167
  838.56 16302 90
  839.56 5647 31
  859.54 3179 18
//

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