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MassBank Record: NU000166

3beta,12beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V

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

ACCESSION: NU000166
RECORD_TITLE: 3beta,12beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3beta,12beta-Dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0043
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-BYGCHKRWSA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9110000000-63d10d611c36248fef3d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.96 1135469 999
  59.22 551 1
  59.24 730 1
  59.42 37965 33
  59.84 19503 17
  59.95 46293 41
  60.95 11637 10
  61.92 4255 4
  68.94 32299 28
  86.95 4149 4
  88.97 5106 4
  90.99 2395 2
  96.91 4548 4
  112.95 162536 143
  113.95 3200 3
  119.00 33780 30
  140.99 44106 39
  141.99 1849 2
  156.97 2735 2
  194.98 9897 9
  212.06 16515 15
  216.99 2862 3
  223.01 4242 4
  226.97 12929 11
  248.96 12677 11
  255.23 7674 7
  280.95 3019 3
  283.26 6713 6
  298.94 206752 182
  299.94 13741 12
  300.94 11210 10
  373.27 3106 3
  391.29 41594 37
  392.29 12225 11
  412.94 13145 12
  434.92 7493 7
  445.19 6288 6
  451.31 19998 18
  452.31 6140 5
  473.28 7767 7
  642.18 5812 5
  686.21 4628 4
  751.03 3770 3
//

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