ACCESSION: MSBNK-Chubu_Univ-UT002614
RECORD_TITLE: Phosphatidylethanolamine 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.28; 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$NAME: Phosphatidylethanolamine 18:2-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H74NO8P
CH$EXACT_MASS: 787.51520
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
UWCJYOTVTHYMRF-XPMHQQHXSA-N
SP$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 12.10 min (in paper: 12.3 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$FOCUSED_ION: PRECURSOR_M/Z 786.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0096300000-ff81e5cb8ba1c497193c
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.17 1 [fa(18:2)-H]- 279.2324052393 -222 C18H31O2-
283.18 1 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31-
303.17 1 [fa(20:4)-H]- 303.2324052393 -205 C20H31O2-
327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2-
457.99 1 [lyso_PE(18:2,-)-H2O]- 458.2671495639 -604 C23H41NO6P-
476.10 1 [lyso_PE(18:2,-)]- 476.2777142502 -372 C23H43NO7P-
500.02 2 [lyso_PE(-,20:4)]- 500.2777142502 -514 C25H43NO7P-
500.02 2 [lyso_PE(20:4,-)]- 500.2777142502 -514 C25H43NO7P-
506.03 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -467 C27H41NO6P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
229.01 47.6 24
245.22 9.0 5
248.85 24.1 12
260.42 8.4 4
279.17 1766.7 897
280.24 328.3 167
281.28 14.1 7
283.18 1122.7 570
284.18 204.8 104
293.16 8.5 4
301.90 7.9 4
303.17 140.1 71
304.07 16.7 8
327.06 1968.5 999
328.18 318.7 162
457.99 54.3 28
476.10 1071.2 544
476.93 36.4 18
477.53 46.7 24
500.02 24.6 12
506.03 55.6 28
506.84 15.2 8
523.97 140.9 72
524.95 30.1 15
526.21 11.8 6
714.00 3.9 2
714.86 11.8 6
726.05 14.6 7
//
