MassBank Record: NU000472



 3b,6a-Dihydroxy-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: NU000472
RECORD_TITLE: 3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (2015.02.04)
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$NAME: 3b,6a-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446910 CH$LINK: INCHIKEY DGABKXLVXPYZII-MMTMODRTSA-N CH$LINK: LIPIDBANK BBA0026
AC$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$SPLASH: splash10-014i-9210000000-0df6fe5fc2f50c440a22 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 51.1993 0.949 9 59.16737 0.2583 3 61.13589 1.8315 18 62.13431 3.0324 30 63.18902 0.2237 2 69.1288 100 999 69.33934 1.0226 10 69.64362 1.8851 19 70.12704 1.9026 19 73.12878 2.4058 24 79.06833 0.7747 8 85.12444 0.9638 10 89.11564 0.2092 2 93.11946 0.4089 4 99.0838 0.1215 1 111.04371 0.1283 1 113.04442 15.1897 152 114.04808 0.3514 4 125.04806 0.512 5 153.05739 0.6144 6 154.99731 9.2116 92 156.0027 0.2022 2 157.14559 0.1353 1 167.01139 2.1328 21 187.00929 1.6905 17 199.02625 0.1972 2 205.16635 0.1871 2 212.07727 2.0023 20 213.08186 0.3074 3 227.20432 0.2902 3 241.21823 0.1707 2 248.95852 8.3351 83 249.96431 0.3861 4 255.23353 0.7329 7 256.2359 0.1054 1 283.26234 0.358 4 290.948 0.3031 3 302.97024 0.2335 2 384.93564 1.7267 17 391.28342 7.8807 79 392.28976 2.3595 24 393.29989 0.3948 4 413.27336 0.2014 2 423.31584 0.6364 6 424.31793 0.2106 2 438.94678 0.4324 4 445.29734 0.3452 3 489.28625 0.225 2 520.9104 3.2022 32 521.91615 0.3318 3 527.26588 0.6438 6 528.26918 0.1921 2 574.92427 0.3971 4 656.8875 1.2109 12 663.24391 0.1648 2 677.54367 0.1932 2 710.90492 0.2763 3 783.59097 0.2209 2 792.86085 0.7267 7 928.83698 0.2426 2 //