MassBank Record: NU000257



 12beta-Hydroxy-5alpha-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: NU000257
RECORD_TITLE: 12beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$LINK: LIPIDBANK BBA0018
AC$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$SPLASH: splash10-004i-4109000200-63eb472a90dc02228920 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 59.07 142159 264 60.08 3285 6 62.05 44136 82 69.05 141128 262 85.03 31821 59 89.06 6896 13 113.01 41702 77 119.02 2989 6 131.01 2756 5 154.99 1699 3 155.02 2425 5 157.13 3583 7 171.02 23708 44 172.02 2013 4 187.01 2803 5 212.08 14634 27 227.20 2329 4 230.99 2405 4 255.23 8581 16 280.98 2106 4 283.26 4967 9 375.29 538102 999 376.29 154085 286 377.30 28436 53 378.30 2384 4 389.27 3434 6 457.30 5435 10 485.29 3393 6 511.27 3243 6 751.59 130127 242 752.59 69324 129 753.60 20479 38 754.60 5117 9 761.47 3743 7 773.57 7223 13 774.58 3853 7 //