ACCESSION: MSBNK-Chubu_Univ-UT001113
RECORD_TITLE: Phosphatidylethanolamine 16:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.45; Exp: 1
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: splash10-0ufr-0097400000-e8e48fe791e894507347
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.04 1 [fa(16:1)-H]- 253.2167551751 -697 C16H29O2-
283.16 1 [fa(22:6)-H-CO2]- 283.2425759951 -291 C21H31-
327.09 1 [fa(22:6)-H]- 327.2324052393 -434 C22H31O2-
432.18 1 [lyso_PE(16:1,-)-H2O]- 432.2514994997 -164 C21H39NO6P-
450.05 1 [lyso_PE(16:1,-)]- 450.262064186 -470 C21H41NO7P-
505.99 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -546 C27H41NO6P-
524.18 1 [lyso_PE(-,22:6)]- 524.2777142502 -185 C27H43NO7P-
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
229.19 77.6 45
249.11 33.8 20
253.04 1153.0 668
254.20 184.3 107
256.83 6.0 3
275.04 6.5 4
279.13 11.8 7
281.19 7.6 4
283.16 744.0 431
284.07 113.4 66
300.94 70.5 41
303.24 13.5 8
325.06 7.6 4
327.09 1723.8 999
328.09 231.2 134
389.20 10.4 6
432.18 30.1 17
433.32 7.6 4
450.05 1007.8 584
451.18 52.9 31
463.14 4.2 2
466.13 13.8 8
474.03 9.9 6
475.81 12.1 7
476.84 4.8 3
484.30 8.1 5
505.99 18.8 11
524.18 48.4 28
525.04 7.0 4
640.49 14.2 8
678.49 9.9 6
686.43 7.6 4
718.68 6.5 4
740.84 9.3 5
//
