ACCESSION: MSBNK-Chubu_Univ-UT002122
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.25; Exp: 2
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$SAMPLE: brain
AC$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 32.10 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-e997812fac2ea31ac225
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
287.17 1 [fa(22:4)-H-CO2]- 287.2738761235 -361 C21H35-
331.06 1 [fa(22:4)-H]- 331.2637053677 -614 C22H35O2-
462.05 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -536 C23H45NO6P-
480.13 1 [lyso_PE(18:0,-)]- 480.3090143786 -372 C23H47NO7P-
510.54 1 [lyso_PE(-,22:4)-H2O]- 510.2984496923 473 C27H45NO6P-
528.38 1 [lyso_PE(-,22:4)]- 528.3090143786 134 C27H47NO7P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
283.14 1150.0 397
284.05 212.7 73
284.77 6.3 2
287.17 120.5 42
288.35 37.8 13
313.20 28.8 10
331.06 2895.4 999
332.18 591.6 204
333.35 7.2 2
462.05 51.0 18
480.13 636.4 220
481.11 72.4 25
510.54 28.0 10
528.38 26.6 9
529.21 31.4 11
671.95 12.0 4
708.25 16.2 6
711.55 15.6 5
718.59 19.1 7
719.37 31.9 11
720.44 56.9 20
730.68 190.9 66
733.95 27.6 10
//
