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MassBank Record: NU000176

7alpha,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: NU000176
RECORD_TITLE: 7alpha,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) Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 7alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0050
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-CIKBIKKZSA-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$SPLASH: splash10-0a4i-9110000000-d17230c8aa14ccacd804
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.96 1167127 999
  59.22 536 1
  59.24 605 1
  59.42 39969 34
  59.84 21886 19
  59.95 48895 42
  60.95 12385 11
  68.94 37858 32
  86.95 2330 2
  88.97 4064 3
  90.99 2420 2
  96.91 2367 2
  112.95 183743 157
  113.95 3869 3
  119.00 34432 29
  140.99 42193 36
  156.97 2262 2
  194.98 12774 11
  212.06 18182 16
  216.99 3698 3
  223.01 3690 3
  226.97 11415 10
  248.96 24582 21
  255.23 6823 6
  283.26 6835 6
  298.94 111120 95
  299.94 7509 6
  300.94 6259 5
  384.93 7681 7
  391.28 53108 45
  392.29 15649 13
  412.94 5686 5
  434.92 7870 7
  445.18 2841 2
  451.31 26172 22
  452.31 7693 7
  473.29 8272 7
  783.58 5051 4
//

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