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MassBank Record: NU000181

7beta,12alpha-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: NU000181
RECORD_TITLE: 7beta,12alpha-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$NAME: 7beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0051
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-BJMHMCHXSA-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$SPLASH: splash10-0a4i-9101000000-dd3e7cf6b3402d6968e1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  58.96 1146963 999
  59.22 508 1
  59.24 601 1
  59.42 38731 34
  59.84 19624 17
  59.95 46678 41
  60.95 12156 11
  61.93 2047 2
  68.94 21359 19
  88.97 6409 6
  90.99 2570 2
  112.95 112840 98
  113.95 2586 2
  119.00 33686 29
  140.99 26287 23
  156.97 3114 3
  194.98 6012 5
  212.06 17832 16
  226.97 13188 11
  248.95 13234 12
  255.23 4592 4
  283.26 2908 3
  298.94 60961 53
  299.94 4037 4
  300.94 3227 3
  391.28 121559 106
  392.29 34442 30
  393.30 5816 5
  451.31 45699 40
  452.31 12472 11
  473.29 9233 8
  505.28 6236 5
  783.58 19258 17
  784.58 10740 9
  785.59 3842 3
//

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