ACCESSION: MSBNK-Chubu_Univ-UT002613
RECORD_TITLE: Phosphatidylethanolamine 18:2-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.52; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylethanolamine 18:2-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H72NO8P
CH$EXACT_MASS: 761.49955
CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)=O
CH$IUPAC: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,23-26,29-32,41H,3-6,8,10-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,25-23-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
NZDVQHVTTWTVMW-DFEPEIOWSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver
AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.74 min (in paper: 10.5 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
MS$FOCUSED_ION: PRECURSOR_M/Z 760.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fb9-0089600000-3964734537f96b0dd4e3
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.14 1 [fa(20:5)-H-CO2]- 257.2269259309 -337 C19H29-
258.99 1 [fa(20:4)-H-CO2]- 259.2425759951 -973 C19H31-
277.05 1 [fa(18:3)-H]- 277.2167551751 -601 C18H29O2-
279.23 1 [fa(18:2)-H]- 279.2324052393 -8 C18H31O2-
301.06 1 [fa(20:5)-H]- 301.2167551751 -519 C20H29O2-
303.21 1 [fa(20:4)-H]- 303.2324052393 -73 C20H31O2-
457.98 1 [lyso_PE(18:2,-)-H2O]- 458.2671495639 -626 C23H41NO6P-
474.04 1 [lyso_PE(18:3,-)]- 474.262064186 -467 C23H41NO7P-
476.08 1 [lyso_PE(18:2,-)]- 476.2777142502 -414 C23H43NO7P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
257.14 78.1 268
258.24 17.9 61
258.99 26.2 90
277.05 93.3 320
278.20 12.3 42
279.23 266.2 913
280.10 41.8 143
283.01 7.2 25
301.06 291.3 999
302.11 35.5 122
303.21 194.9 668
304.03 38.8 133
457.98 11.5 39
474.04 51.7 177
476.08 233.4 800
477.12 66.7 229
478.08 12.5 43
492.33 10.1 35
499.04 15.6 53
499.83 6.1 21
630.81 9.4 32
638.20 8.9 31
678.34 13.2 45
699.81 17.4 60
//
