ACCESSION: MSBNK-Nihon_Univ-NU000196
RECORD_TITLE: 3alpha,7beta,12alpha-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$NAME: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: Ursocholic acid
CH$NAME: 7-Epicholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$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$LINK: CAS 2955-27-3
CH$LINK: KEGG C17644
CH$LINK: LIPIDBANK BBA0088
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UTLSPDKDSA-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$SPLASH: splash10-03di-9500000000-6951b94383ad547232c9
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.02 10243 42
  59.01 121528 492
  60.02 3089 13
  60.99 39474 160
  61.99 166860 676
  69.00 43481 176
  73.02 3246 13
  75.01 124206 503
  76.01 3047 12
  84.99 18366 74
  89.02 34881 141
  93.03 4681 19
  94.98 16952 69
  96.96 68650 278
  98.96 6092 25
  102.97 2722 11
  109.00 12978 53
  110.99 9870 40
  112.98 246529 999
  113.99 5168 21
  118.95 4066 16
  123.90 2456 10
  130.96 10059 41
  132.87 30022 122
  134.86 27294 111
  136.86 9100 37
  141.02 5236 21
  144.99 3265 13
  150.98 3719 15
  155.00 4911 20
  155.87 3174 13
  157.12 3277 13
  157.87 2580 10
  162.98 3148 13
  172.96 4298 17
  174.95 3742 15
  178.98 11577 47
  188.97 3220 13
  194.99 4363 18
  210.97 3568 14
  212.07 17333 70
  213.08 2729 11
  214.93 3940 16
  221.80 5865 24
  223.80 9386 38
  225.79 4797 19
  244.99 3744 15
  255.23 3704 15
  294.98 3383 14
  372.31 2948 12
  407.28 16188 66
  408.29 4493 18
  503.27 3998 16
//