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MassBank Record: NU000373

1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

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

ACCESSION: NU000373
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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$NAME: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446938
CH$LINK: INCHIKEY DAKYVYUAVGJDRK-FPUZENINSA-N
CH$LINK: LIPIDBANK BBA0063
CH$LINK: PUBCHEM CID:5283850

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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-0000900010-76f1b737a408cccf83f7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  61.96616 5.084 51
  68.97603 0.9068 9
  96.94709 0.6646 7
  255.22478 1.7107 17
  281.24 0.7917 8
  283.25987 0.6184 6
  311.16261 0.2751 3
  325.2173 0.5179 5
  339.20239 0.4192 4
  343.26311 0.9631 10
  407.27538 100 999
  408.27505 29.9231 299
  409.28788 4.8036 48
  421.29766 0.3588 4
  429.2582 0.5073 5
  443.25363 0.9633 10
  449.29185 0.5691 6
  465.24597 2.6452 26
  466.26348 0.5094 5
  467.23114 1.0353 10
  475.29118 0.3731 4
  492.25856 0.3681 4
  519.30793 0.8445 8
  815.58028 9.3803 94
  816.5736 5.4995 55
  837.57301 5.638 56
  838.56257 3.0382 30
  841.22703 0.081 1
//

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