Spectrum BML01341 for Dehydrocholic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

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Compound Metadata

NameValue
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)
OHXPGWPVLFPUSM-UHFFFAOYSA-N
C24H34O5
402.24062418799997
O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C

Mass Spectral Metadata

NameValue
BML01341
2016.01.19 (Created 2012.10.26)
Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
CC BY-SA
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.109
402.240624
Agilent 1200 RRLC; Agilent 6520 QTOF
LC-ESI-QTOF
MS2
20 ev
N2
m/z 100-1000
Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
60 C
linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
0.6 ml/min
8.153
water with 0.2% acetic acid
methanol with 0.2% acetic acid
negative
1.325922935966727
0.5335906425619039
401.2333
[M-H]-
0.12009970257663764 ppm
-4.818799999384282E-5 Da