MassBank Record: NU000503



 3b,6a,7a-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: NU000503
RECORD_TITLE: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4r-2000900020-81c1c580d05f45e0e1e5 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 59.02952 1.3 13 61.00132 4.7 47 62.00184 8.7 87 63.97804 0.6 6 69.00589 36.5 365 73.01735 0.8 8 78.96625 27.5 275 79.96749 0.4 4 80.92441 2.5 25 85.03504 0.7 7 96.96793 0.9 9 112.98778 6.3 63 125.00182 1.3 13 126.9065 5.0 50 153.03203 1.0 10 154.97294 2.5 25 166.99562 1.3 13 187.00406 0.9 9 248.95885 9.4 94 249.9656 0.6 6 255.23614 1.6 16 283.2631 0.8 8 384.94493 0.7 7 389.27904 2.2 22 390.28029 0.6 6 391.28497 0.6 6 405.27219 1.0 10 407.27788 100.0 999 408.28159 28.2 282 409.29007 5.0 50 410.29364 0.5 5 421.30044 1.8 18 425.29288 0.7 7 429.265 9.6 96 430.26573 2.5 25 439.30452 70.7 706 440.31012 20.3 203 440.82605 0.4 4 441.3153 3.7 37 442.32737 0.5 5 461.29126 3.5 35 462.29686 1.2 12 465.24779 1.9 19 467.25183 0.7 7 475.28233 1.1 11 476.27815 0.6 6 483.29619 1.1 11 489.28301 3.3 33 490.29815 1.2 12 511.27514 0.8 8 543.25994 2.0 20 544.26877 0.6 6 583.31799 1.6 16 797.56708 0.7 7 815.5681 9.5 95 816.57826 5.4 54 817.59293 1.7 17 818.59121 0.5 5 837.54841 24.9 249 838.55352 13.3 133 839.55955 4.5 45 840.57081 1.2 12 859.56006 1.3 13 860.55085 0.8 8 881.54785 0.6 6 //