ACCESSION: MSBNK-Chubu_Univ-UT002869
RECORD_TITLE: Phosphatidylethanolamine 22:5-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 11.37; Exp: 3
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$NAME: Phosphatidylethanolamine 22:5-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C49H76NO8P
CH$EXACT_MASS: 837.53085
CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O
CH$IUPAC: InChI=1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35-38,47H,3-5,7,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: CAS
87879-48-9
CH$LINK: INCHIKEY
IWZCRDQSSLJDNV-CYFORYSFSA-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$CHROMATOGRAPHY: RETENTION_TIME 11.31 min (in paper: 11.4 min)
AC$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 836.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-01t9-0037040900-0c63a8e8c5245c229b9e
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.20 1 [fa(22:6)-H-CO2]- 283.2425759951 -149 C21H31-
285.08 1 [fa(22:5)-H-CO2]- 285.2582260593 -624 C21H33-
327.22 1 [fa(22:6)-H]- 327.2324052393 -37 C22H31O2-
329.12 1 [fa(22:5)-H]- 329.2480553035 -388 C22H33O2-
508.26 1 [lyso_PE(22:5,-)-H2O]- 508.2827996281 -44 C27H43NO6P-
524.04 1 [lyso_PE(-,22:6)]- 524.2777142502 -452 C27H43NO7P-
526.13 1 [lyso_PE(22:5,-)]- 526.2933643144 -309 C27H45NO7P-
836.63 1 [PE(22:5,22:6)-H]- 836.5230298995 128 C49H75NO8P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
283.20 73.5 328
284.08 22.5 100
285.08 11.1 50
286.24 21.4 96
327.22 112.9 504
328.01 24.9 111
329.12 94.5 422
330.09 42.1 188
508.26 6.0 27
524.04 14.9 67
525.33 21.8 97
526.13 85.4 381
527.09 42.7 191
760.20 9.5 42
761.53 59.3 265
762.23 223.7 999
776.57 36.9 165
793.18 8.3 37
836.63 8.4 38
//
