Spectrum LQB00209 for PE 36:3

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
PE
InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-
GKAFCSRKMWFPSJ-RQOIEFAZSA-N
C41H76NO8P
741.530855022
O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC

Mass Spectral Metadata

NameValue
2016.10.03
Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
CC-BY
Copyright(C) 2017 RIKEN IMS
LQB00209
Found in mouse kidney; TwoDicalId=75; MgfFile=160827_Kidney_DHA_Neg_11; MgfId=1231
742.0339999999999
AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
LC-ESI-QTOF
MS2
45V
Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
45 C
0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
0.3 mL/min
9.574076
1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.
negative
1.387934913828464
0.3713369707796466
740.5203
[M-H]-
4.427997449768073 ppm
-0.003279021999901488 Da