ACCESSION: MSBNK-Nihon_Univ-NU000197
RECORD_TITLE: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

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

PK$SPLASH: splash10-03xr-9200000000-b7970207fe0cfc430e24
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.98 2604 13
  59.01 57348 281
  60.99 16876 83
  61.99 200988 984
  69.00 204096 999
  70.00 2770 14
  76.97 12313 60
  78.97 7147 35
  84.99 30849 151
  89.02 11804 58
  92.93 2835 14
  93.03 7367 36
  94.98 10592 52
  96.96 96910 474
  98.96 8150 40
  102.97 3991 20
  109.00 19313 95
  110.99 17460 85
  112.98 25526 125
  118.94 7098 35
  123.01 5256 26
  123.90 7055 35
  125.90 5616 27
  130.99 4518 22
  132.87 23128 113
  134.86 24719 121
  136.86 8393 41
  141.02 3188 16
  150.97 5360 26
  154.95 7048 34
  155.87 3398 17
  157.12 3850 19
  157.87 3046 15
  168.97 3828 19
  172.96 3085 15
  180.99 3362 16
  186.98 4050 20
  212.07 25834 126
  213.08 3704 18
  221.80 4123 20
  223.80 6448 32
  225.79 3520 17
  230.98 3981 19
  255.23 5747 28
  265.15 3106 15
  280.98 4151 20
  330.98 3302 16
  380.98 3266 16
  407.28 30395 149
  408.28 8786 43
//