MassBank Record: NU000510



 3b,6a,7b-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: NU000510
RECORD_TITLE: 3b,6a,7b-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$NAME: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid CH$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 -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-3101900020-a229788ddc930631d939 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 62.27271 0.6 6 67.43583 7.6 76 77.63901 52.0 519 79.64165 7.2 72 81.72271 1.3 13 87.87003 2.3 23 91.89748 4.3 43 126.37376 7.6 76 152.7385 4.2 42 154.69316 4.8 48 166.79063 5.5 55 172.78667 0.8 8 197.89226 1.5 15 198.95055 1.3 13 232.98764 7.2 72 249.98539 3.2 32 344.13158 1.9 19 345.13231 0.2 2 353.02621 1.6 16 368.9901 5.3 53 384.96104 7.9 79 385.97768 0.8 8 390.30331 0.7 7 395.24333 11.5 115 396.25177 2.8 28 397.25866 1.4 14 405.29027 4.9 49 406.29409 1.3 13 407.29801 100.0 999 408.30223 30.1 301 409.3142 5.8 58 410.30193 0.8 8 411.29413 0.6 6 412.31737 0.3 3 413.31008 0.8 8 419.30634 1.2 12 427.2764 2.8 28 439.33131 13.3 133 440.33834 4.1 41 441.33017 0.9 9 443.29353 1.8 18 445.32327 1.1 11 447.28574 0.6 6 449.28979 2.5 25 457.30214 1.1 11 459.31146 1.7 17 466.27224 4.0 40 467.26649 5.9 59 468.26941 1.3 13 469.28361 0.7 7 489.30637 1.1 11 491.30325 0.3 3 504.98128 1.5 15 507.27652 0.6 6 520.95375 4.3 43 523.27377 0.7 7 526.21874 0.6 6 656.937 0.7 7 821.52989 6.5 65 822.53626 5.6 56 824.58819 0.8 8 838.49754 19.2 192 839.50849 6.9 69 840.50551 1.6 16 842.55011 0.4 4 843.5108 1.4 14 844.5331 0.5 5 859.46734 2.1 21 860.48138 1.2 12 881.48655 1.5 15 895.44609 1.7 17 //