MassBank Record: NU000508



 3b,6a,7b-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: NU000508
RECORD_TITLE: 3b,6a,7b-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$NAME: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid CH$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$LINK: CHEMSPIDER 4446943 CH$LINK: INCHIKEY DKPMWHFRUGMUKF-UEARECNKSA-N CH$LINK: LIPIDBANK BBA0069 CH$LINK: PUBCHEM 5283855
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-3000900010-d9855eabd9a6a98d74d8 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 57.18327 3.2 32 59.21166 3.6 36 60.24106 7.6 76 67.43488 35.6 356 77.63882 20.3 203 79.64147 2.4 24 87.89297 0.5 5 91.89678 1.1 11 96.00616 0.6 6 98.02641 0.5 5 112.27931 6.4 64 124.4475 1.3 13 126.37368 2.0 20 138.5915 0.6 6 152.73598 1.2 12 154.69145 1.6 16 170.75881 0.6 6 232.98786 0.9 9 248.97539 7.5 75 255.25487 1.5 15 384.96294 0.7 7 407.29698 100.0 999 408.30051 28.1 281 409.31028 4.9 49 410.31477 0.4 4 419.30546 1.9 19 429.29435 0.7 7 439.32672 13.9 139 440.33428 4.2 42 441.33351 0.6 6 443.28644 1.5 15 445.30607 0.8 8 449.28783 0.8 8 451.32503 1.2 12 461.31203 2.1 21 462.317 0.6 6 465.26492 5.5 55 466.27256 1.7 17 467.26736 2.1 21 473.33786 0.9 9 489.31207 3.9 39 490.31857 1.4 14 543.29585 1.0 10 583.34994 1.3 13 815.52386 6.6 66 816.53531 3.6 36 817.5462 1.4 14 821.53096 1.3 13 822.53671 0.8 8 829.54329 1.1 11 837.49112 7.7 77 838.49902 4.2 42 839.50441 1.7 17 //