MassBank Record: NU000227



 3beta,7beta,12beta-Trihydroxy-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: NU000227
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (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$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0091 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-SHFFZNEJSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 407.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-02t9-9200000000-50b82f2e92b297b4a605 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 56.88 2777 10 57.94 46793 163 59.95 19192 67 60.96 210896 735 68.06 286685 999 69.08 4028 14 76.14 14536 51 78.16 5437 19 84.26 13034 45 88.34 24637 86 92.28 3965 14 92.40 6520 23 94.30 2245 8 94.36 12621 44 96.36 82510 288 98.38 5879 20 108.51 22084 77 110.52 13440 47 112.53 35551 124 118.53 3561 12 122.63 4535 16 123.53 4833 17 125.54 3771 13 127.69 4738 17 129.75 4369 15 132.55 11462 40 132.68 6028 21 134.56 12634 44 136.57 4476 16 140.75 3095 11 150.77 6193 22 154.75 9287 32 155.67 2019 7 156.93 3568 12 157.68 2579 9 168.82 2968 10 172.82 3412 12 186.89 4310 15 212.03 16771 58 213.04 2171 8 223.77 2770 10 227.18 5387 19 241.21 3967 14 253.22 5273 18 255.24 13353 47 256.24 2569 9 265.16 3782 13 281.26 9246 32 283.28 7137 25 407.29 22100 77 408.29 6634 23 //