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MassBank Record: NU000402

3a,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: NU000402
RECORD_TITLE: 3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2014.12.15)
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$NAME: 3a,4b-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446906
CH$LINK: INCHIKEY LKUNZSUKADSCME-MZWKDJGJSA-N
CH$LINK: LIPIDBANK BBA0022
CH$LINK: PUBCHEM CID:5283818

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$SPLASH: splash10-003r-9000000000-72bf09a27fa312dbf230
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  58.97975 1.6541 17
  61.95479 12.7378 127
  68.96666 2.3137 23
  78.89139 97.6413 975
  79.11145 0.3383 3
  79.45409 0.4447 4
  80.88994 100 999
  81.06201 0.1472 1
  81.14447 0.4413 4
  81.48999 0.7755 8
  89.00411 0.7359 7
  98.9338 0.2143 2
  112.97557 0.4918 5
  126.89432 1.3958 14
  130.98073 0.2446 2
  136.86671 0.4881 5
  138.86431 0.4356 4
  157.12055 0.2326 2
  180.82624 1.4541 15
  182.82169 1.9098 19
  184.81819 0.8457 8
  212.08025 0.6732 7
  227.20221 0.227 2
  230.98285 0.1806 2
  255.24116 0.5752 6
  265.15619 0.3633 4
  280.98462 0.1437 1
  297.16446 0.3304 3
  311.16604 1.2881 13
  312.17067 0.1143 1
  325.19327 1.4352 14
  326.19941 0.2388 2
  330.99076 0.3322 3
  339.21108 1.0415 10
  380.98983 0.241 2
  391.28574 9.655 96
  392.28868 3.2684 33
  393.31361 0.4141 4
  423.32039 1.3488 13
  424.32607 0.4368 4
  427.26973 3.5204 35
  428.27286 0.9254 9
  429.28016 1.1362 11
  430.27994 0.1187 1
  430.98726 0.1135 1
  449.26129 0.2376 2
  451.28782 0.201 2
  471.22313 2.8109 28
  472.23468 1.0711 11
  473.21729 2.7824 28
  474.22517 0.7063 7
  493.21472 0.7071 7
  495.20487 0.6076 6
  496.22282 0.1797 2
  783.59752 7.3677 74
  784.60312 6.8796 69
  786.62107 0.2855 3
  819.58701 0.2938 3
  863.5316 0.2952 3
  865.54389 0.2028 2
//

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