Spectrum LQB00297 for PI 36:4

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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
PI
InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-,22-20-
VWRYMIZQLPXULA-JAXHXWBXSA-N
C45H79O13P
858.525829218
O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
LQB00297
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 brain; TwoDicalId=38; MgfFile=160720_brain_AA_18_Neg; MgfId=634
859.0899999999999
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
8.301669
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
1.9382379390028024
0.4593516766482377
857.5197
[M-H]-
1.3373243786445665 ppm
0.001146781999977975 Da