MassBank Record: NU000121



 12alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000121
RECORD_TITLE: 12alpha-Hydroxy-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$NAME: 12alpha-Hydroxy-5beta-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O3 CH$EXACT_MASS: 376.29775 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H] CH$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$LINK: LIPIDBANK BBA0015
AC$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$SPLASH: splash10-0a4i-9001100000-46a72cc992b63acec979 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 59.01 1204654 999 59.29 904 1 59.47 37317 31 59.89 19275 16 60.00 56550 47 61.00 11194 9 61.97 5063 4 68.98 12270 10 89.01 9854 8 91.03 2774 2 96.95 2147 2 112.97 72956 61 119.03 34167 28 141.01 27441 23 156.99 5458 5 212.07 14941 12 226.98 11269 9 227.20 2850 2 248.96 5973 5 253.22 3203 3 255.23 9205 8 283.27 3489 3 298.94 20270 17 375.29 130609 108 376.29 36235 30 377.30 5750 5 391.29 18246 15 392.29 5398 4 411.27 9857 8 412.27 2689 2 413.27 3426 3 435.31 67992 56 436.31 20176 17 437.32 3535 3 445.19 13170 11 446.19 3718 3 451.31 18489 15 452.31 5387 4 457.29 8896 7 458.30 2667 2 465.32 3104 3 473.26 9329 8 489.28 17368 14 490.29 5307 4 751.59 25779 21 752.59 14279 12 753.60 4240 4 767.59 9348 8 768.59 4987 4 789.56 3777 3 //