MassBank Record: NU000397



 2b,3a,7a,12a-Tetrahydroxy-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: NU000397
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-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$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O6 CH$EXACT_MASS: 424.28249 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446982 CH$LINK: INCHIKEY IMMADCCLTPCOKH-BDKXLFPXSA-N CH$LINK: LIPIDBANK BBA0115 CH$LINK: PUBCHEM 5283894
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: splash10-014i-9110200000-a90530288f217a54ef70 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 58.93851 3.5355 35 61.91669 10.7257 107 68.92783 100 999 69.50235 0.7943 8 84.93613 9.3002 93 92.98607 3.5 35 96.91773 1.7553 18 98.96681 0.761 8 112.95395 11.2292 112 118.9676 1.6754 17 122.98898 1.6552 17 154.95885 1.1219 11 205.1599 1.4061 14 212.07252 10.2982 103 213.07798 1.4946 15 255.23489 1.5559 16 423.27181 25.0178 250 424.27877 7.0352 70 425.28693 1.263 13 445.26603 3.1242 31 446.26146 0.9223 9 847.57525 1.5146 15 869.55717 1.235 12 //