MassBank Record: NU000504



 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000504
RECORD_TITLE: 3b,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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 -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-052r-1001900020-eed755d66f3acb8d6ac4 PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 61.00159 0.9 9 62.00187 5.0 50 62.97714 3.1 31 63.97497 0.9 9 69.00675 5.2 52 78.96598 38.5 385 79.9673 0.9 9 80.92467 3.7 37 85.03406 0.9 9 89.03027 0.9 9 96.96523 0.7 7 112.98903 5.2 52 125.00234 0.4 4 126.90577 7.7 77 143.03169 0.6 6 153.03054 1.6 16 154.97211 2.4 24 166.9947 2.6 26 171.0211 0.4 4 173.00576 0.5 5 187.00835 0.9 9 197.96469 0.7 7 248.95765 19.9 199 249.96878 1.1 11 250.99809 0.3 3 371.26775 2.7 27 372.26882 0.8 8 373.27581 0.3 3 384.94138 1.3 13 387.26185 0.6 6 389.26871 22.1 221 390.27431 6.4 64 391.28026 1.9 19 392.29808 0.3 3 395.23381 0.7 7 403.28505 0.5 5 405.2719 1.9 19 406.26967 0.5 5 407.27694 100.0 999 408.28165 27.9 279 409.28934 5.2 52 410.28959 0.5 5 411.26267 1.1 11 412.27483 0.4 4 421.29747 9.7 97 422.30853 3.0 30 423.31284 0.8 8 425.29135 0.8 8 427.24884 1.6 16 429.26266 17.1 171 430.26614 4.3 43 431.27863 0.8 8 439.30351 64.4 643 440.30933 18.4 184 441.31261 3.3 33 442.32208 0.5 5 443.2853 0.4 4 449.24027 0.6 6 451.31218 0.5 5 459.28108 0.4 4 461.29085 5.9 59 462.29513 1.6 16 465.24852 1.8 18 466.25692 0.5 5 467.25337 0.7 7 471.25922 0.7 7 476.2805 0.5 5 483.2986 0.9 9 487.24714 0.5 5 489.28101 1.8 18 490.29134 0.6 6 511.26914 0.7 7 519.30148 0.6 6 520.92053 0.6 6 543.258 1.3 13 565.26439 0.7 7 583.3154 1.8 18 605.29025 0.6 6 797.58565 0.8 8 815.56382 0.7 7 816.58425 0.4 4 837.54564 40.8 408 838.55135 21.7 217 839.55578 7.1 71 840.57246 1.7 17 841.59161 0.5 5 859.54047 2.7 27 860.54377 1.3 13 861.54446 0.5 5 881.55052 1.3 13 882.55308 0.7 7 //