MassBank Record: NU000538



 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000538
RECORD_TITLE: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.15
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$NAME: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446956 CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-AKWKSDJWSA-N CH$LINK: LIPIDBANK BBA0083 CH$LINK: PUBCHEM 5283868
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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-8210900000-7428e66d1410a6047bfc PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 59.50428 1.4 14 61.46131 8.3 83 62.45487 15.4 154 64.41764 0.7 7 65.41454 0.6 6 69.40982 59.8 597 70.40781 0.8 8 73.39478 1.8 18 79.30763 40.5 405 80.30359 0.8 8 81.25434 7.7 77 85.34186 0.8 8 89.31759 0.7 7 93.30465 0.8 8 97.21667 1.7 17 99.24981 0.5 5 113.17194 12.7 127 125.14895 1.6 16 127.04679 10.4 104 153.11425 1.6 16 155.05142 5.1 51 167.05418 2.3 23 171.00635 0.4 4 187.04173 1.7 17 212.09566 0.8 8 227.21109 1.0 10 248.96512 15.0 150 249.97417 0.8 8 255.23904 3.3 33 265.15588 0.8 8 281.25198 0.9 9 283.27186 1.3 13 309.1934 0.9 9 311.1798 0.6 6 325.20154 0.6 6 353.22603 0.5 5 384.95126 1.4 14 395.32899 1.2 12 405.28056 2.0 20 407.28849 100.0 999 408.29309 28.4 284 409.29953 4.5 45 410.30718 0.5 5 429.27758 7.9 79 430.27945 1.8 18 431.2916 0.4 4 461.30193 3.2 32 462.31374 1.0 10 465.25809 1.5 15 467.26516 0.6 6 483.29589 1.3 13 489.29718 1.7 17 490.30785 0.6 6 511.28934 0.9 9 519.31455 0.6 6 520.93181 0.7 7 537.29916 0.6 6 543.2766 2.1 21 544.28349 0.7 7 565.27915 1.1 11 583.32932 1.1 11 605.30552 0.6 6 619.28427 0.6 6 837.56173 3.1 31 838.56112 1.7 17 839.56638 0.6 6 859.53277 0.9 9 860.53177 0.4 4 881.50132 0.6 6 //