MassBank Record: NU000389



 2b,3a,7a-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: NU000389
RECORD_TITLE: 2b,3a,7a-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$NAME: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid CH$NAME: LMST04010059 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(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)15-5-6-16-22-17(8-9-23(15,16)2)24(3)12-20(27)18(25)10-14(24)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18+,19-,20+,22+,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446935 CH$LINK: INCHIKEY NVTDAUYTNRUBQY-NIYSCEJQSA-N CH$LINK: LIPIDBANK BBA0059 CH$LINK: PUBCHEM 5283847
AC$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$SPLASH: splash10-0a4i-1000900010-21981701619c382f2f8d PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 62.02095 10.703 107 63.9933 5.2736 53 65.00058 2.1301 21 69.02529 1.1274 11 78.94322 1.1175 11 79.98275 1.2709 13 80.93899 0.8812 9 85.04886 2.0288 20 93.05101 0.9021 9 96.97827 0.7514 8 112.99883 1.9478 19 129.02446 1.5355 15 173.01271 1.1239 11 325.19009 0.6507 7 371.26666 3.0381 30 372.26661 0.9586 10 387.25337 2.2549 23 389.27394 6.907 69 390.27456 1.8827 19 391.27646 1.5974 16 393.23737 3.0984 31 405.27182 2.6079 26 407.27933 100 999 408.279 29.2091 292 409.27989 7.9182 79 410.29394 0.9883 10 411.26144 2.8712 29 412.25401 0.9653 10 421.28935 1.7541 18 423.2876 1.8216 18 425.26627 3.5706 36 426.27559 1.0396 10 427.24955 0.7255 7 429.26187 8.426 84 430.26369 2.5473 25 437.28447 1.1392 11 439.3079 42.8605 428 440.309 12.3892 124 441.32362 2.5135 25 443.28192 2.5575 26 455.31131 1.1181 11 483.28033 1.4358 14 485.27756 0.9834 10 537.28407 0.8554 9 837.55623 13.1945 132 838.54568 7.5095 75 839.55278 2.5327 25 859.52787 1.6788 17 860.53019 0.9021 9 881.52116 0.9393 9 //