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MassBank Record: NU000272

3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

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

ACCESSION: NU000272
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-000x-5019300500-677c10b5b0b3ddefc139
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  59.14 60627 148
  62.11 60749 149
  69.10 209231 512
  70.10 2779 7
  85.07 15900 39
  89.10 5327 13
  113.04 34529 85
  155.00 5060 12
  157.14 4355 11
  212.08 5690 14
  227.20 4957 12
  233.16 3782 9
  241.22 3352 8
  250.15 4155 10
  253.22 3145 8
  255.23 20434 50
  256.24 3780 9
  265.15 3085 8
  281.25 2950 7
  283.26 10806 26
  391.29 407972 999
  391.66 1467 4
  392.29 119397 292
  393.29 21519 53
  423.31 152685 374
  424.31 44967 110
  425.32 7627 19
  427.26 2963 7
  473.29 4227 10
  485.29 4929 12
  647.53 3239 8
  777.46 5893 14
  783.57 175169 429
  784.58 92782 227
  785.58 26947 66
  786.59 6802 17
  805.56 21489 53
  806.56 11417 28
  807.57 3817 9
//

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