MassBank Record: MSBNK-Nihon_Univ-NU000256
ACCESSION: MSBNK-Nihon_Univ-NU000256
RECORD_TITLE: 12beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 12beta-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1
CH$LINK: LIPIDBANK
BBA0018
CH$LINK: INCHIKEY
OBUOWZOYJNAMCZ-CRUIVANASA-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 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-056r-9306000200-abdaf248091a44f516df
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
51.09 2618 7
59.07 353475 999
59.22 1274 4
60.08 8491 24
62.05 32458 92
69.05 32512 92
75.05 112864 319
76.06 3050 9
85.03 18505 52
89.06 13711 39
113.01 175923 497
114.01 3608 10
121.05 4360 12
141.03 3080 9
157.13 3471 10
162.99 3592 10
171.02 16050 45
178.98 10904 31
194.99 3421 10
212.08 12355 35
226.98 2594 7
228.97 3064 9
244.99 2726 8
248.96 3946 11
255.23 6243 18
283.26 3519 10
375.29 333932 944
376.29 93330 264
377.30 15468 44
411.27 4447 13
422.29 3677 10
435.32 2914 8
438.29 3142 9
457.29 4185 12
465.32 3034 9
489.28 27179 77
490.29 8555 24
555.28 3145 9
751.59 86110 243
752.59 45458 128
753.60 13610 38
754.61 3449 10
761.47 3135 9
773.57 3853 11
//