ACCESSION: MSBNK-Chubu_Univ-UT001439
RECORD_TITLE: Phosphatidylethanolamine alkenyl 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.58; 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$NAME: Phosphatidylethanolamine alkenyl 20:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C47H82NO7P
CH$EXACT_MASS: 803.58289
CH$SMILES: O(CC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCCN)(O)=O)C=CCCCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C47H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,39,42,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,42-39+
CH$LINK: INCHIKEY
GWWKPJFGKBNJDJ-DYEXTAMESA-N
SP$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 37.87 min (in paper: 37.3 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$FOCUSED_ION: PRECURSOR_M/Z 802.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-002f-0046900100-f63513463c49c763de0b
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.25 1 [fa(22:6)-H-CO2]- 283.2425759951 26 C21H31-
327.02 1 [fa(22:6)-H]- 327.2324052393 -648 C22H31O2-
474.33 1 [lyso_PE(alkenyl-20:0,-)-H2O]- 474.3348351986 -9 C25H49NO5P-
492.13 1 [lyso_PE(alkenyl-20:0,-)]- 492.3453998849 -436 C25H51NO6P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
227.26 31.5 44
230.11 7.9 11
231.20 6.2 9
281.65 8.1 11
283.25 345.1 483
284.25 100.5 141
309.24 21.1 30
327.02 644.4 902
328.11 56.1 79
474.33 75.6 106
475.29 19.1 27
492.13 713.7 999
493.20 207.8 291
517.22 18.1 25
624.46 9.0 13
702.14 9.6 13
715.45 15.7 22
718.36 13.5 19
719.41 11.8 17
720.51 14.5 20
728.00 35.1 49
728.71 23.4 33
729.55 11.5 16
741.23 22.5 31
763.66 16.3 23
765.90 13.9 19
783.55 6.1 9
//
