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MassBank Record: NU000412

3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -60 V

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

ACCESSION: NU000412
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2015.01.26)
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$NAME: 3b,4b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446907
CH$LINK: INCHIKEY LKUNZSUKADSCME-IJJHXVMPSA-N
CH$LINK: LIPIDBANK BBA0023
CH$LINK: PUBCHEM CID:5283819

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$SPLASH: splash10-003r-9000000000-042b273844a5f7319f67
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  58.97964 2.7435 27
  61.95466 20.4962 205
  68.96582 8.8139 88
  78.89135 100 999
  79.1114 0.6558 7
  79.45128 0.3557 4
  79.53316 0.1 1
  80.88993 99.7639 997
  81.06142 0.1646 2
  81.14336 0.4163 4
  81.40132 0.0933 1
  81.49134 0.3492 3
  87.02316 0.1865 2
  89.00299 1.3117 13
  98.93082 0.2012 2
  110.96749 0.2305 2
  112.97405 0.9836 10
  115.06719 0.1844 2
  126.89452 0.9176 9
  128.02493 0.2434 2
  136.86587 0.4581 5
  138.86424 0.4706 5
  157.12203 0.3685 4
  180.82576 0.6764 7
  182.82169 1.7687 18
  184.8173 0.7828 8
  212.07952 0.5699 6
  227.20191 0.1885 2
  255.24213 0.3743 4
  297.16304 0.4583 5
  311.16797 1.4707 15
  312.17622 0.2128 2
  325.19319 1.5199 15
  325.48612 0.1694 2
  326.19875 0.4291 4
  339.21077 1.1647 12
  340.21094 0.145 1
  391.28529 13.0109 130
  392.28844 5.202 52
  393.03209 0.0678 1
  393.30932 0.7722 8
  423.32172 0.6412 6
  427.26838 4.2976 43
  428.27409 1.1491 11
  429.27785 1.6458 16
  430.28684 0.2029 2
  449.25566 0.4278 4
  451.25798 0.1982 2
  471.22271 2.7688 28
  471.68336 0.0607 1
  472.23246 0.85 8
  473.21654 2.8993 29
  474.22441 0.7151 7
  493.21946 0.7804 8
  494.21454 0.1218 1
  495.2046 0.5837 6
  496.2271 0.3084 3
  783.59454 10.2347 102
  784.60061 5.9934 60
  785.59661 3.3184 33
  805.59902 0.1873 2
  819.59073 0.2345 2
  863.53927 0.3402 3
  865.53628 0.2634 3
//

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