MassBank Record: NU000509



 3b,6a,7b-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: NU000509
RECORD_TITLE: 3b,6a,7b-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$NAME: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid CH$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 -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-2000900010-caf858aa32f632150d03 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 60.24144 3.8 38 61.24387 1.7 17 67.43556 4.8 48 77.63876 25.3 253 78.66115 0.7 7 79.64113 2.6 26 87.89567 0.7 7 91.89612 0.9 9 96.00332 0.6 6 112.27971 5.3 53 126.3739 2.2 22 152.73745 1.2 12 154.6931 1.6 16 166.79009 1.4 14 170.76052 0.7 7 232.9868 2.1 21 248.97428 15.7 157 249.98591 0.8 8 368.98797 1.7 17 384.96049 1.9 19 387.28136 0.8 8 389.29703 1.2 12 395.24552 2.1 21 405.28569 2.8 28 407.29676 100.0 999 408.30039 28.3 283 409.31033 5.0 50 410.31146 0.5 5 419.30525 1.3 13 427.27226 1.8 18 429.28737 0.8 8 439.32663 13.2 132 440.33573 4.0 40 441.33584 0.7 7 443.29009 1.1 11 445.32204 0.8 8 449.29061 1.3 13 451.32386 1.3 13 459.30473 0.8 8 461.31253 1.3 13 465.26663 6.3 63 466.2709 1.8 18 467.26867 2.3 23 473.33917 0.6 6 489.31135 1.5 15 520.95227 0.8 8 583.35153 1.4 14 815.52799 1.0 10 821.52846 2.2 22 822.53518 1.2 12 837.48963 11.4 114 838.49654 6.3 63 839.50596 2.4 24 840.51324 0.7 7 859.47299 0.6 6 //