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MassBank Record: NU000228

3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V

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

ACCESSION: NU000228
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0091
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-SHFFZNEJSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-9210000000-929ea17d9111772cf344
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.88 5735 29
  57.94 2213 11
  58.91 3149 16
  59.93 4533 23
  60.96 199857 999
  63.98 2028 10
  68.06 29267 146
  76.14 27245 136
  78.16 10671 53
  79.17 16444 82
  88.34 3683 18
  92.28 4787 24
  92.40 4133 21
  94.30 2770 14
  94.36 2574 13
  95.34 3922 20
  96.36 67879 339
  98.38 4957 25
  108.50 30470 152
  110.52 15654 78
  112.53 5330 27
  118.53 2713 14
  122.63 3908 20
  123.53 4768 24
  125.54 3819 19
  132.55 7348 37
  132.68 4759 24
  134.56 7907 40
  136.57 2524 13
  140.75 5629 28
  146.74 3083 15
  150.75 1810 9
  154.74 3798 19
  168.82 8455 42
  170.82 3071 15
  200.93 3411 17
  212.03 4412 22
  227.18 3011 15
  241.21 2720 14
  253.22 3477 17
  255.24 10922 55
  265.16 3150 16
  281.26 9185 46
  283.28 7089 35
  407.29 29699 148
  408.29 8283 41
//

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