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MassBank Record: NU000277

3beta,7beta-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: NU000277
RECORD_TITLE: 3beta,7beta-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$NAME: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0039
CH$LINK: INCHIKEY RUDATBOHQWOJDD-IMRDPUKRSA-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$SPLASH: splash10-0296-9015100000-0e57b7c96b3c92158d0c
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  59.14 101325 412
  60.14 2345 10
  62.11 80780 328
  69.10 245825 999
  70.10 3440 14
  85.07 34886 142
  89.10 6084 25
  93.11 2557 10
  113.03 32110 130
  119.04 2907 12
  154.99 4548 18
  157.14 3527 14
  212.08 12004 49
  227.20 4686 19
  233.15 2294 9
  241.21 2647 11
  250.14 2736 11
  253.21 3160 13
  255.23 14147 57
  256.23 2569 10
  265.14 3443 14
  281.24 2858 12
  283.26 5774 23
  373.27 2650 11
  389.26 3642 15
  391.28 201570 819
  392.28 57193 232
  393.29 10756 44
  407.27 22982 93
  408.28 6607 27
  423.31 15563 63
  424.31 5031 20
  445.29 4027 16
  449.28 6954 28
  451.33 4122 17
  463.30 25476 104
  464.31 8085 33
  473.28 4867 20
  783.56 22616 92
  784.57 12215 50
  785.57 3964 16
  805.55 5483 22
  855.58 3515 14
//

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