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MassBank Record: NU000271

3beta,7alpha-Dihydroxy-5alpha-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: NU000271
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/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$LINK: LIPIDBANK BBA0038
CH$LINK: INCHIKEY RUDATBOHQWOJDD-ZOMDUIRWSA-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$SPLASH: splash10-08fu-9616400300-59fc64078f86bea3ca99
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  59.14 225273 723
  60.14 4681 15
  62.11 47804 153
  69.10 83182 267
  75.11 67413 216
  85.07 12650 41
  89.10 13582 44
  113.04 311282 999
  114.04 6368 20
  121.07 3804 12
  157.14 4801 15
  178.99 5511 18
  212.08 4458 14
  226.98 7776 25
  227.20 3619 12
  233.16 2926 9
  248.96 11930 38
  250.15 3194 10
  255.23 13021 42
  256.23 2565 8
  283.26 6591 21
  391.28 246203 790
  392.29 70034 225
  393.29 12873 41
  421.17 3944 13
  423.31 126032 404
  424.31 37707 121
  425.32 6783 22
  427.26 6084 20
  437.29 4778 15
  438.29 8569 28
  451.31 28562 92
  452.31 8206 26
  454.29 2885 9
  473.29 4029 13
  485.29 2996 10
  499.16 3829 12
  505.28 14208 46
  506.29 4613 15
  647.53 3820 12
  777.46 4740 15
  783.57 105927 340
  784.58 55760 179
  785.58 16798 54
  786.59 4237 14
  805.56 11802 38
  806.55 6190 20
//

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