ACCESSION: MSBNK-Chubu_Univ-UT002582
RECORD_TITLE: Phosphatidylethanolamine 16:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.45; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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$NAME: Phosphatidylethanolamine 16:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H72NO8P
CH$EXACT_MASS: 761.49955
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COC(CCC=CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,29-32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
ZJBSZOUPRJVSRB-SIEWZCRLSA-N
SP$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 11.31 min (in paper: 11.5 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: splash10-0fc0-0097300000-cc24357e39e5cf0ddfd8
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.15 1 [fa(16:1)-H]- 253.2167551751 -263 C16H29O2-
283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31-
327.10 1 [fa(22:6)-H]- 327.2324052393 -404 C22H31O2-
432.20 1 [lyso_PE(16:1,-)-H2O]- 432.2514994997 -118 C21H39NO6P-
450.07 1 [lyso_PE(16:1,-)]- 450.262064186 -426 C21H41NO7P-
505.99 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -546 C27H41NO6P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
229.18 15.6 10
250.09 6.6 4
253.15 979.2 656
254.14 130.8 88
257.15 24.7 17
259.10 26.9 18
271.12 7.1 5
279.13 66.2 44
280.11 4.9 3
281.07 6.6 4
283.12 711.1 476
284.14 159.7 107
300.87 14.4 10
303.00 8.3 6
303.89 6.6 4
308.91 36.5 24
327.10 1491.0 999
328.18 154.0 103
425.24 6.1 4
432.20 37.6 25
433.15 15.6 10
450.07 534.1 358
451.10 108.1 72
474.26 6.6 4
476.01 5.5 4
505.99 25.4 17
523.83 51.1 34
524.91 13.8 9
579.43 7.7 5
686.32 8.3 6
//
