Spectrum BML00862 for Sumaresinolic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

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Compound Metadata

NameValue
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)
KLHSKTMVSOWVLD-UHFFFAOYSA-N
C30H48O4
472.355260016
O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1

Mass Spectral Metadata

NameValue
BML00862
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 1.540
472.35526
Agilent 1200 RRLC; Agilent 6520 QTOF
LC-ESI-QTOF
MS2
40 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
11.291
water with 0.2% acetic acid
methanol with 0.2% acetic acid
negative
0.43979068522230447
0.24545185488082272
471.348
[M-H]-
0.033911250318498135 ppm
1.5984000015123456E-5 Da