MassBank Record: NU000505



 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000505
RECORD_TITLE: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -150 V; Negative; In-suorce decay
DATE: 2016.01.13
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446942 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-RIDSGAKHSA-N CH$LINK: LIPIDBANK BBA0068 CH$LINK: PUBCHEM 5283854
AC$INSTRUMENT: JMS-T100LP, JEOL AC$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: ION_GUIDE_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000 AC$MASS_SPECTROMETRY: NEBULIZER N2 AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-004i-9300000000-41f1d9ce216b04a7e89a PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 58.0218 2.8 41 59.02922 1.8 26 59.58959 0.5 7 59.7708 0.5 7 59.98718 0.2 3 62.97685 34.5 500 63.45618 0.2 3 63.97656 1.0 14 64.71911 0.3 4 66.98184 0.2 3 69.00805 8.1 117 70.01126 0.4 6 73.68528 0.2 3 78.96609 69.0 999 79.51132 0.5 7 79.96611 2.0 29 80.92383 8.4 122 82.31252 0.4 6 82.83889 0.3 4 85.03412 2.3 33 89.02985 1.7 25 99.01643 1.0 14 103.98087 0.3 4 125.94782 0.4 6 126.52976 0.4 6 126.90591 21.0 304 127.61533 0.6 9 128.01554 0.3 4 129.01602 1.5 22 132.09282 0.1 1 132.9697 0.2 3 138.06235 0.2 3 143.03745 1.5 22 153.03147 3.9 56 154.97286 7.3 106 166.99363 9.7 140 173.00874 1.0 14 177.80695 0.3 4 183.01457 1.8 26 183.60203 0.5 7 187.00468 2.9 42 194.99772 1.4 20 200.03306 0.5 7 203.90521 0.2 3 207.04279 0.4 6 207.77683 0.3 4 210.9902 1.9 28 235.16916 1.9 28 249.96777 3.7 54 250.97868 0.8 12 255.23462 1.0 14 261.90394 0.3 4 262.88542 0.7 10 265.00518 0.8 12 289.01102 0.4 6 297.20927 0.4 6 302.97266 1.1 16 307.20733 0.3 4 315.23044 0.5 7 317.20786 0.6 9 326.27645 0.2 3 335.22502 0.2 3 337.22898 0.3 4 339.22127 0.7 10 346.96889 0.4 6 347.99871 0.4 6 351.2231 0.6 9 353.24745 1.2 17 355.23269 0.7 10 //