MassBank Record: NU000394



 2b,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: NU000394
RECORD_TITLE: 2b,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$NAME: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(27)24(16,17)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$LINK: CHEMSPIDER 4446950 CH$LINK: INCHIKEY JVRPXPQFLWKXPC-YCMFZLFGSA-N CH$LINK: LIPIDBANK BBA0076 CH$LINK: PUBCHEM 5283862
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-1004900010-1832a5275033806fd056 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 57.07335 1.2513 13 62.02014 5.3091 53 63.99718 2.8869 29 65.00447 1.1371 11 69.02439 2.285 23 71.07966 1.441 14 73.0594 1.466 15 78.98405 2.9855 30 79.9817 3.5 35 80.93793 1.6436 16 85.04775 1.1403 11 96.977 0.8046 8 98.97109 1.5659 16 112.99736 2.5355 25 248.9584 4.2753 43 298.94595 1.4119 14 311.22576 0.6474 6 313.25644 2.8579 29 314.25859 0.7915 8 315.25187 1.2973 13 325.26026 1.3449 13 327.26151 1.3084 13 329.24752 2.0765 21 331.26098 14.6651 147 332.27002 4.2123 42 333.26983 1.1517 12 343.26317 3.9001 39 344.26844 1.0341 10 345.27517 2.9185 29 359.26684 1.813 18 361.26913 7.9411 79 362.27797 2.2526 23 363.28821 10.1502 101 364.29987 2.9063 29 377.31601 1.38 14 387.25993 1.0008 10 389.26888 1.3945 14 393.30238 1.1293 11 395.30349 1.6037 16 396.32354 0.4532 5 397.2392 1.2535 13 405.26655 1.5008 15 407.27404 100 999 408.2856 28.9536 289 409.28649 5.957 60 410.2886 0.7045 7 425.23643 1.1204 11 427.244 3.7998 38 428.25565 0.9505 9 429.25629 3.92 39 430.27032 0.9701 10 461.28546 5.879 59 462.2986 1.9056 19 837.54536 11.6541 116 838.5348 6.422 64 839.55896 2.2186 22 859.53399 2.1534 22 860.53631 1.105 11 881.50972 1.2299 12 //