ACCESSION: MSBNK-Chubu_Univ-UT001129
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.04; 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$NAME: Phosphatidylethanolamine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H82NO8P
CH$EXACT_MASS: 795.57781
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C45H82NO8P/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/h17,19,21-22,26,28,32,34,43H,3-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
QDYAMUDPRJZWQB-BPSDUUPOSA-N
SP$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 32.04 min (in paper: 32 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$FOCUSED_ION: PRECURSOR_M/Z 794.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0039100000-a5ad2d21127bb00dcc6d
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
287.33 1 [fa(22:4)-H-CO2]- 287.2738761235 195 C21H35-
331.04 1 [fa(22:4)-H]- 331.2637053677 -674 C22H35O2-
462.02 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -601 C23H45NO6P-
480.16 1 [lyso_PE(18:0,-)]- 480.3090143786 -309 C23H47NO7P-
528.13 1 [lyso_PE(-,22:4)]- 528.3090143786 -338 C27H47NO7P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
233.33 24.2 6
253.18 7.5 2
283.15 1375.5 340
284.20 178.1 44
287.33 93.4 23
303.31 9.4 2
311.27 34.2 8
329.21 4.1 1
331.04 4047.3 999
332.11 586.6 145
407.11 8.1 2
424.74 12.0 3
462.02 73.4 18
480.16 641.6 158
481.33 64.4 16
508.21 26.3 6
509.82 39.6 10
511.04 27.4 7
528.13 51.2 13
594.56 37.5 9
707.15 16.4 4
708.03 5.8 1
711.79 6.4 2
719.64 43.1 11
720.62 13.9 3
730.78 134.0 33
761.87 4.1 1
777.12 5.8 1
//
