ACCESSION: MSBNK-Chubu_Univ-UT001914
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.92; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H80NO7P
CH$EXACT_MASS: 777.56724
CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O
CH$IUPAC: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37+
CH$LINK: CAS
139491-19-3
CH$LINK: INCHIKEY
HHQFKPJXVYWLLJ-GLZZVABPSA-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$CHROMATOGRAPHY: RETENTION_TIME 30.86 min (in paper: 30.89(30.92) min)
AC$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 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0019400100-d894f75058c1993c74b4
PK$ANNOTATION: m/z num type mass error(ppm) formula
285.24 1 [fa(22:5)-H-CO2]- 285.2582260593 -63 C21H33-
329.01 1 [fa(22:5)-H]- 329.2480553035 -722 C22H33O2-
446.19 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -253 C23H45NO5P-
464.17 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -309 C23H47NO6P-
507.99 1 [lyso_PE(-,22:5)-H2O]- 508.2827996281 -575 C27H43NO6P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
229.20 12.6 4
231.03 30.3 9
283.01 191.2 55
284.54 103.6 30
285.24 289.6 83
286.07 42.0 12
288.22 13.9 4
311.21 65.9 19
327.05 303.9 87
329.01 3495.4 999
330.18 586.8 168
331.27 5.6 2
392.76 10.2 3
405.03 6.2 2
406.31 9.6 3
446.19 133.7 38
447.04 10.7 3
448.11 59.1 17
462.08 8.2 2
464.17 1429.5 409
465.12 233.2 67
466.24 365.3 104
467.27 117.4 34
507.99 3.4 1
545.96 11.6 3
611.95 10.0 3
612.77 16.9 5
674.91 7.0 2
701.62 18.2 5
702.27 560.4 160
715.50 9.4 3
732.11 16.0 5
759.57 21.5 6
//
