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MassBank Record: NU000408

3b,4a-Dihydroxy-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: NU000408
RECORD_TITLE: 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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$NAME: 3b,4a-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: O=C(O)CC[C@@H](C)C1CCC2C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
CH$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: INCHIKEY LKUNZSUKADSCME-RMUKQWOFSA-N

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$SPLASH: splash10-003u-9002000000-c576f797702a9bd6c152
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  61.95468 11.5844 116
  62.17995 0.0821 1
  68.96647 0.517 5
  78.89114 99.8281 997
  79.11497 0.395 4
  79.46261 0.6364 6
  79.55496 0.0544 1
  79.93157 0.436 4
  80.88966 100 999
  81.06185 0.1586 2
  81.14481 0.5074 5
  81.48675 0.9156 9
  96.94137 0.5504 5
  126.89422 0.8746 9
  127.05446 0.1294 1
  138.86268 0.1087 1
  165.89039 0.1541 2
  180.82496 0.6394 6
  182.82252 2.0303 20
  184.81828 0.8273 8
  212.07995 0.1255 1
  255.23889 0.4779 5
  265.15948 0.2242 2
  283.28132 0.4495 4
  311.16723 0.7051 7
  325.19478 0.6851 7
  325.37462 0.1543 2
  326.19687 0.1331 1
  339.21585 0.5505 5
  389.28271 0.5409 5
  391.28252 42.8903 428
  392.28741 13.9989 140
  393.30835 2.2745 23
  394.30958 0.0965 1
  423.31802 4.3474 43
  424.32943 1.1524 12
  425.35117 0.1506 2
  449.25948 0.851 9
  450.27247 0.3181 3
  451.25119 0.3467 3
  471.22743 0.9552 10
  472.21948 0.1721 2
  473.22051 0.9996 10
  474.2223 0.2011 2
  476.27535 0.2111 2
  493.21097 1.8395 18
  494.20628 0.4859 5
  495.2007 1.3899 14
  496.2169 0.5989 6
  783.59848 4.6835 47
  784.60094 4.5036 45
  786.63029 0.177 2
  805.58804 1.3004 13
  806.60411 0.7242 7
  807.55735 0.4434 4
  863.53443 0.258 3
  864.56068 0.1672 2
  865.52378 0.3658 4
  907.49308 0.2968 3
  909.51313 0.2865 3
//

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