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MassBank Record: NU000458

6b-Hydroxy-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: NU000458
RECORD_TITLE: 6b-Hydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2015.02.04)
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$NAME: 6b-Hydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446893
CH$LINK: INCHIKEY AOZMFMMOEOBOTA-YVHYCUFNSA-N
CH$LINK: LIPIDBANK BBA0008

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$SPLASH: splash10-004i-9128100000-f9f695fe57dcabbdcd6f
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  60.93125 5.6064 56
  61.93545 46.5924 465
  62.93345 0.5952 6
  63.91114 4.5736 46
  64.91913 5.6653 57
  68.94769 52.5139 525
  72.9627 1.5304 15
  78.87712 10.7401 107
  79.91689 1.7915 18
  80.87609 10.2986 103
  84.98883 6.5212 65
  92.01564 1.1616 12
  93.00044 4.5018 45
  95.91926 1.0764 11
  96.92876 2.4145 24
  98.97519 1.5453 15
  110.95456 0.6195 6
  112.96149 9.1864 92
  118.97072 0.8173 8
  128.99827 0.8625 9
  136.02711 0.96 10
  140.98621 4.0172 40
  142.98198 0.4447 4
  146.08403 0.7739 8
  148.10153 0.9438 9
  154.96214 1.8707 19
  156.00139 1.053 11
  166.98599 1.8976 19
  172.99965 1.0624 11
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  197.95964 0.8047 8
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  210.98223 1.0703 11
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  213.0735 1.0888 11
  219.17214 1.1014 11
  225.06867 0.4201 4
  227.00364 0.3956 4
  227.19764 1.7733 18
  235.02877 1.0327 10
  241.21622 1.4283 14
  247.05199 2.5416 25
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  253.21421 1.2466 12
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  256.2358 1.204 12
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  336.3322 0.6589 7
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  375.28773 100 999
  376.2932 29.282 293
  377.29947 5.142 51
  378.30484 0.4894 5
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  409.08002 1.2034 12
  417.28506 0.9903 10
  427.28553 3.5592 36
  428.28685 1.2573 13
  429.30206 2.6725 27
  430.30467 0.588 6
  430.97838 0.7074 7
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  451.28738 1.824 18
  463.08991 0.6333 6
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  499.16712 0.4483 4
  505.08359 0.5862 6
  511.27882 0.7343 7
  530.30496 0.614 6
  530.97751 0.4826 5
  537.32358 1.0826 11
//

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