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MassBank Record: NU000410

3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V

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

ACCESSION: NU000410
RECORD_TITLE: 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0059-9001000000-2a4964bc4d6afeaa26a9
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  61.95451 0.7059 7
  78.89111 100 999
  79.11719 0.5037 5
  79.45936 0.5884 6
  79.9307 1.0997 11
  80.88962 99.1389 990
  81.14385 0.7648 8
  81.485 0.9383 9
  81.86138 0.0712 1
  81.96464 0.1784 2
  82.10351 0.0829 1
  96.94219 0.6082 6
  119.04124 0.4934 5
  126.89442 0.8241 8
  136.86518 0.2461 2
  163.89163 0.1839 2
  165.89007 0.3513 4
  180.82577 1.528 15
  182.82137 4.6667 47
  184.01835 0.1087 1
  184.81703 1.0456 10
  185.13719 0.0593 1
  359.26984 0.6227 6
  360.27076 0.1047 1
  360.37318 0.1239 1
  371.26572 0.0899 1
  373.28092 0.6392 6
  374.28859 0.0693 1
  389.27981 3.8736 39
  389.83458 0.1148 1
  390.28982 1.2046 12
  390.88816 0.2307 2
  391.28409 20.1828 202
  392.28691 5.8546 58
  395.22449 0.0605 1
  395.54324 0.0514 1
  413.27829 0.3974 4
  421.29387 0.2253 2
  423.31574 1.2428 12
  424.3325 0.4094 4
  427.27348 0.0752 1
  449.25546 0.6101 6
  450.25219 0.1225 1
  451.24248 0.0962 1
  451.30855 0.0819 1
  471.22536 2.0956 21
  471.71893 0.0525 1
  471.81315 0.1634 2
  472.21518 0.6633 7
  473.21583 2.1542 22
  473.86526 0.0718 1
  474.22503 0.6692 7
  475.30092 0.0538 1
  476.29271 0.0906 1
  486.95653 0.0793 1
  487.08998 0.0518 1
  493.22067 1.0995 11
  494.20942 0.2541 3
  495.20505 1.0126 10
  496.22129 0.3349 3
  783.5901 0.4388 4
  784.62302 0.1588 2
  785.52675 0.059 1
  786.50723 0.0619 1
  805.58177 2.5765 26
  806.5894 1.6756 17
  807.56426 0.6244 6
  808.62768 0.1915 2
  808.87579 0.1652 2
  833.94603 0.0794 1
  841.4657 0.1639 2
  863.52259 0.3038 3
  864.54021 0.1223 1
  864.68628 0.0718 1
  865.54862 0.2684 3
  908.5685 0.1772 2
  909.49946 0.2936 3
  992.20341 0.456 5
//

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