ACCESSION: MSBNK-Chubu_Univ-UT001877
RECORD_TITLE: Phosphatidylethanolamine 18:1-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.13; 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$NAME: Phosphatidylethanolamine 18:1-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H80NO8P
CH$EXACT_MASS: 793.56216
CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C45H80NO8P/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/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b19-17-,22-21-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
XBPHCFQOKKXKHJ-IVJZGABJSA-N
SP$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 23.15 min (in paper: 23.1 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$FOCUSED_ION: PRECURSOR_M/Z 792.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0069100100-2c542eaa9a6f4eb0e006
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2-
287.09 1 [fa(22:4)-H-CO2]- 287.2738761235 -639 C21H35-
331.19 1 [fa(22:4)-H]- 331.2637053677 -221 C22H35O2-
460.38 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 211 C23H43NO6P-
478.28 1 [lyso_PE(18:1,-)]- 478.2933643144 -27 C23H45NO7P-
528.40 1 [lyso_PE(-,22:4)]- 528.3090143786 172 C27H47NO7P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
281.08 299.6 682
282.23 24.0 55
283.43 65.0 148
284.18 26.9 61
287.09 20.6 47
301.29 21.7 49
305.38 24.2 55
312.94 17.3 39
327.17 26.4 60
328.12 14.5 33
330.04 19.0 43
331.19 438.9 999
332.23 28.1 64
460.38 12.1 28
461.52 17.8 41
478.28 77.0 175
481.18 18.2 41
509.95 8.2 19
528.40 44.0 100
689.53 10.4 24
714.73 32.2 73
741.84 24.8 56
742.50 14.2 32
743.39 8.2 19
//
