MassBank Record: NU000251



 12alpha-Hydroxy-5alpha-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: NU000251
RECORD_TITLE: 12alpha-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$NAME: 12alpha-Hydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0017
AC$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$SPLASH: splash10-03di-8911000000-22f065c4f2b63d62c694 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 51.09 2645 4 59.07 305882 454 59.22 967 1 60.08 6341 9 62.05 47131 70 69.05 178463 265 70.05 2185 3 75.06 115411 171 76.06 3088 5 85.03 18783 28 87.05 2105 3 89.06 16445 24 113.01 672342 999 113.31 3673 5 113.66 6553 10 113.75 2902 4 114.01 18913 28 115.01 4274 6 121.05 3502 5 141.03 5131 8 157.13 3178 5 162.99 3520 5 167.00 4027 6 178.98 11116 17 194.99 7109 11 212.08 10533 16 226.98 38736 58 227.20 3267 5 228.98 3676 5 244.99 3304 5 248.96 36691 55 250.15 2415 4 255.23 12392 18 256.24 2191 3 283.26 12788 19 284.27 2618 4 292.97 3301 5 294.98 2210 3 302.05 3924 6 375.29 83616 124 376.29 23690 35 377.30 3571 5 384.94 5340 8 456.22 5240 8 457.29 3567 5 489.28 29455 44 490.29 9205 14 499.16 8112 12 751.60 9851 15 752.60 5357 8 //