MassBank Record: NU000222



 3beta,7alpha,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: NU000222
RECORD_TITLE: 3beta,7alpha,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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0087 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-WZNOYYHXSA-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: splash10-02t9-9110000000-08c5109b7ab16ec2e696 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 56.88 3388 12 57.94 60816 211 59.95 19521 68 60.96 188754 654 68.06 288407 999 69.08 3902 14 76.14 12946 45 78.16 6670 23 84.26 24594 85 88.34 17604 61 92.28 2591 9 92.39 6554 23 94.36 10981 38 96.36 81519 282 98.38 7673 27 102.43 4916 17 108.50 19391 67 110.52 17178 60 112.53 41313 143 118.53 2347 8 118.58 2563 9 122.63 4706 16 123.53 5624 19 125.54 4237 15 132.55 4008 14 134.56 4406 15 140.75 3081 11 142.85 2600 9 150.75 4306 15 154.76 9317 32 156.93 5409 19 168.82 3283 11 171.00 2851 10 172.82 3673 13 186.89 4088 14 199.10 2494 9 212.03 23681 82 213.04 2603 9 227.18 8213 28 241.21 5050 17 242.18 3338 12 253.22 5562 19 255.24 16624 58 256.24 3060 11 265.16 3184 11 280.99 2928 10 281.26 3183 11 283.28 7420 26 405.27 7029 24 407.29 28356 98 408.29 7861 27 //