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MassBank Record: NU000206

3alpha,7beta,12beta-Trihydroxy-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: NU000206
RECORD_TITLE: 3alpha,7beta,12beta-Trihydroxy-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) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3alpha,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0089
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-BJOVICNYSA-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$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-9500000000-7c12ff42029ff6271a97
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.94 90137 280
  58.95 3340 10
  59.95 99691 309
  60.96 171232 531
  68.06 51828 161
  73.16 3865 12
  74.16 202315 628
  75.17 5210 16
  84.26 9429 29
  88.34 42338 131
  92.29 1885 6
  92.39 3707 12
  94.36 32664 101
  96.36 78400 243
  98.38 6070 19
  108.50 21259 66
  110.52 8419 26
  112.53 321981 999
  113.54 6637 21
  114.55 2847 9
  114.63 2017 6
  118.54 3183 10
  120.63 2448 8
  123.53 3542 11
  125.54 2631 8
  130.63 12354 38
  132.55 7320 23
  132.64 7670 24
  134.56 7695 24
  134.78 4215 13
  136.57 3579 11
  140.75 5345 17
  150.75 4463 14
  154.80 4908 15
  156.93 3583 11
  172.82 9093 28
  174.83 5182 16
  178.86 5656 18
  188.88 3511 11
  210.93 4710 15
  212.03 14349 45
  214.89 4706 15
  221.77 2355 7
  223.77 3737 12
  227.18 3109 10
  248.96 3082 10
  255.24 7391 23
  283.28 3795 12
  407.28 14653 45
  408.29 4131 13
  503.27 3308 10
//

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