MassBank Record: MSBNK-Nihon_Univ-NU000149
ACCESSION: MSBNK-Nihon_Univ-NU000149
RECORD_TITLE: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (Created 2013.02.14)
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$NAME: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Isoursodeoxycholic 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: CAS
78919-26-3
CH$LINK: KEGG
C17662
CH$LINK: LIPIDBANK
BBA0035
CH$LINK: INCHIKEY
RUDATBOHQWOJDD-DNMBCGTGSA-N
AC$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 -120 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 391.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1009000000-a46e493886c2b8462188
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
63.90 3649 21
68.93 2484 14
79.90 13662 77
96.91 2741 15
98.91 4484 25
112.95 4287 24
226.97 5088 29
248.96 9194 52
298.94 11712 66
391.28 176968 999
392.29 50126 283
393.29 7890 45
423.31 8980 51
473.29 2889 16
805.57 4729 27
//
system version 2.2.8-SNAPSHOT