MassBank Record: NU000122



 12alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000122
RECORD_TITLE: 12alpha-Hydroxy-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$NAME: 12alpha-Hydroxy-5beta-cholan-24-oic acid CH$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 -60 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 375.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a6r-9015000000-fe996ed3d619b51bf140 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 59.00 651074 999 59.06 39776 61 59.21 3864 6 59.46 5454 8 59.53 4390 7 60.00 18834 29 61.00 5236 8 61.97 8114 12 68.98 72756 112 89.01 5596 9 96.95 4850 7 112.97 31704 49 141.01 2364 4 154.97 3875 6 212.07 19506 30 213.08 2026 3 217.00 2530 4 227.20 4223 6 241.22 3567 5 253.22 4548 7 255.23 14619 22 256.24 2506 4 281.25 3795 6 283.26 5855 9 298.94 34290 53 375.29 297371 456 376.29 83361 128 377.30 14575 22 391.28 54437 84 392.29 15833 24 411.27 8925 14 413.27 3229 5 427.27 4545 7 445.19 3615 6 457.29 12955 20 458.30 4172 6 473.27 7855 12 751.59 34197 52 752.59 18380 28 753.60 5564 9 767.59 15134 23 768.59 8036 12 773.57 4899 8 789.56 4791 7 //