Spectrum LQB00589 for PE 40:4

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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/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,43H,3-4,6,8-10,12,14-16,18,20,23-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-
TVACGFJBGVEGCR-PYQGTGCGSA-N
C45H82NO8P
795.577805214
O=C(OCC(OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
LQB00589
2016.10.03
Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
CC-BY
Copyright(C) 2017 RIKEN IMS
Found in mouse spleen; TwoDicalId=71; MgfFile=160729_spleen_AA_20_Neg; MgfId=1529
796.126
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
11.15535
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
1.4960343990641265
0.39533811563113674
794.5693
[M-H]-
1.5470192467506847 ppm
-0.001229213999977219 Da