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MassBank Record: NU000452

6a-Hydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -50 V

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

ACCESSION: NU000452
RECORD_TITLE: 6a-Hydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -50 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$NAME: 6a-Hydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCCC4)C)O)C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446892
CH$LINK: INCHIKEY AOZMFMMOEOBOTA-ZXJFLWJTSA-N
CH$LINK: LIPIDBANK BBA0007
CH$LINK: PUBCHEM CID:5283804

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$SPLASH: splash10-014i-9100000000-a4f3ec7d5c1bc1ced0c9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  50.96331 0.7992 8
  58.95943 0.485 5
  60.93353 1.0385 10
  61.93508 4.6011 46
  62.99314 0.2015 2
  68.94824 100 999
  69.10721 0.3451 3
  69.15827 0.9834 10
  69.44479 1.008 10
  69.95177 1.4523 15
  72.96176 1.6421 16
  78.87686 0.4705 5
  80.87569 0.3864 4
  84.98791 2.5776 26
  93.00019 0.4008 4
  110.9545 0.1817 2
  112.96037 8.8833 89
  113.96484 0.1987 2
  118.96991 0.1802 2
  122.99192 0.1973 2
  130.97407 0.1661 2
  154.96077 3.3766 34
  166.98502 0.7924 8
  186.99331 0.7056 7
  193.03777 0.1796 2
  205.15454 0.1636 2
  212.07025 2.2037 22
  213.07311 0.2808 3
  227.19625 0.2301 2
  247.0512 0.4075 4
  248.95788 2.0012 20
  255.2325 0.5214 5
  283.26458 0.1981 2
  375.2885 3.6307 36
  376.29556 1.0879 11
  391.28148 0.2725 3
  407.3189 0.2404 2
  429.32509 0.2446 2
//

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