MassBank Record: MSBNK-Nihon_Univ-NU000359
ACCESSION: MSBNK-Nihon_Univ-NU000359
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (Created 2013.02.27)
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$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$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$LINK: LIPIDBANK
BBA0099
CH$LINK: INCHIKEY
BHQCQFFYRZLCQQ-ODBXGGFUSA-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 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0002900010-ed71f3e82b1d572af53a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
61.68 26396 50
68.76 24363 46
79.72 4291 8
96.78 6651 13
106.93 2220 4
112.85 4996 9
139.02 6208 12
182.98 3941 7
205.14 3090 6
248.96 3022 6
283.27 3066 6
311.17 2914 5
325.20 5308 10
327.24 2964 6
339.21 3281 6
341.25 5633 11
343.27 19495 37
344.27 5261 10
345.28 3072 6
359.26 21539 41
360.27 5877 11
361.28 64690 122
362.28 18929 36
363.29 6247 12
371.26 3571 7
375.29 3212 6
387.26 3211 6
389.27 7485 14
391.29 10717 20
392.29 3211 6
393.30 7884 15
395.32 4468 8
405.27 9065 17
407.28 529761 999
408.28 151174 285
409.29 24839 47
410.29 1659 3
429.26 2809 5
443.25 7916 15
445.25 2741 5
485.28 6846 13
815.58 30081 57
816.58 16206 31
817.59 5132 10
837.56 19683 37
838.56 10829 20
839.57 3582 7
//
system version 2.2.8-SNAPSHOT