Spectrum LQB00645 for PG 38:4

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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
PG
InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,41-42,45-46H,3-4,6,8-10,12,14-16,18,20-21,23,25-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,24-22-
JDHPBMPBPWNFFB-ZKVKLVECSA-N
C44H79O10P
798.5410853579999
O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
LQB00645
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 lung; TwoDicalId=74; MgfFile=160901_Lung_AA_Neg_17; MgfId=746
799.082
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
8.798367
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
1.9681717159039036
0.4981144814348519
797.5328
[M-H]-
1.2656006121871133 ppm
-0.0010093579999193025 Da