MassBank Record: NU000387



 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000387
RECORD_TITLE: 2b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0670-7010900010-13df35775fa8a9b4b286 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 59.04802 3.3058 33 62.02095 22.4243 224 65.00058 0.9492 9 69.02529 100 999 69.57926 0.7117 7 85.01084 10.599 106 93.05101 3.8744 39 96.97827 0.5065 5 112.99883 9.4578 94 119.00105 1.2929 13 123.01922 1.7274 17 154.97662 1.2652 13 205.16206 1.7735 18 212.07342 22.957 229 213.07871 3.209 32 214.07776 1.2295 12 255.23081 3.4618 35 283.26512 1.9186 19 336.32587 1.2915 13 405.27182 1.2576 13 407.27933 74.5088 744 408.279 21.0855 211 409.29181 3.4734 35 423.2876 1.3637 14 429.26187 9.1098 91 430.26369 2.6641 27 439.3079 41.5376 415 440.309 12.0093 120 441.31124 1.9551 20 455.31131 1.2372 12 815.56581 6.5158 65 816.55904 3.6449 36 817.58657 1.1573 12 837.53918 6.5064 65 838.54568 3.5395 35 839.56985 1.2224 12 //