MassBank Record: NU000374



 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000374
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.12.05)
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

CH$NAME: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446938 CH$LINK: INCHIKEY DAKYVYUAVGJDRK-HBLFHMSTSA-N CH$LINK: LIPIDBANK BBA0063 CH$LINK: PUBCHEM 5283850
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-0001900010-9a6b28b61b0802c3722f PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 57.01551 0.673 7 61.96656 4.0442 40 71.03334 0.4984 5 79.94184 0.7415 7 80.89872 0.2846 3 83.03355 0.7763 8 96.94192 3.6263 36 183.01004 1.254 13 233.14713 0.4965 5 309.18214 0.2648 3 311.17502 0.7109 7 317.25506 0.3707 4 325.25129 2.198 22 325.81486 0.3128 3 326.25116 0.7631 8 327.26323 1.263 13 339.20458 0.6698 7 343.26533 10.1366 101 344.27062 1.8571 19 345.28834 1.5515 15 361.27178 0.9194 9 369.24619 0.2841 3 371.27611 0.3581 4 372.28746 0.1349 1 375.29554 1.0024 10 376.28949 0.2807 3 387.2517 0.4411 4 389.28394 1.1625 12 405.25859 0.5504 5 407.278 100 999 408.27769 30.5964 306 409.29052 4.597 46 412.97105 0.2653 3 421.28828 0.5549 6 443.25649 2.5478 25 444.2621 0.7968 8 445.25642 0.6332 6 446.28919 0.1747 2 449.28226 0.1264 1 465.24897 3.5558 36 466.25376 0.8539 9 467.24689 1.1354 11 468.21558 0.2612 3 470.28376 0.4716 5 471.28117 0.1419 1 492.27481 0.372 4 815.63602 3.863 39 816.57885 2.5887 26 837.5784 5.2703 53 838.5509 2.9558 30 851.5886 0.8381 8 852.55198 0.4697 5 853.58478 0.4131 4 854.63543 0.4181 4 875.5749 0.3977 4 895.49747 0.6291 6 896.55595 0.5454 5 897.50911 0.6077 6 898.53344 0.4078 4 //