ACCESSION: MSBNK-Chubu_Univ-UT001919
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.82; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H78NO7P
CH$EXACT_MASS: 775.55159
CH$SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C45H78NO7P/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/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY
BGXUVAFAQIKOQM-OYRSOWGGSA-N
SP$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 21.62 min (in paper: 21.8 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$FOCUSED_ION: PRECURSOR_M/Z 774.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-056r-0019200000-3822675baf2897d7695d
PK$ANNOTATION: m/z num type mass error(ppm) formula
265.32 1 [fa(alkenyl-18:1)-H]- 265.2531406814 252 C18H33O-
285.17 1 [fa(22:5)-H-CO2]- 285.2582260593 -308 C21H33-
329.04 1 [fa(22:5)-H]- 329.2480553035 -631 C22H33O2-
444.00 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -647 C23H43NO5P-
462.24 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -125 C23H45NO6P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
251.21 5.6 6
255.01 74.9 75
256.06 4.0 4
256.93 8.5 8
265.32 19.3 19
278.84 10.3 10
281.20 38.9 39
283.28 11.4 11
285.17 115.1 115
307.14 399.1 398
308.18 152.8 153
308.99 14.9 15
327.21 6.8 7
328.04 12.5 12
329.04 1000.8 999
330.24 89.9 90
390.99 78.4 78
444.00 65.5 65
461.13 11.3 11
462.24 314.5 314
463.40 31.0 31
464.66 9.1 9
465.29 23.1 23
466.23 28.2 28
482.98 40.7 41
483.94 12.5 12
495.01 17.0 17
516.61 4.0 4
518.28 24.3 24
619.65 12.2 12
700.09 10.7 11
712.66 8.5 8
714.69 17.6 18
//
