ACCESSION: MSBNK-Chubu_Univ-UT002106
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:7; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.42; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.08.28)
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$NAME: Phosphatidylethanolamine 16:0-22:7
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C44H74NO8P
CH$EXACT_MASS: 775.51520
CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC=C
CH$IUPAC: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h3,7,9,13,15,18-19,21-22,25,27,31,33,42H,1,4-6,8,10-12,14,16-17,20,23-24,26,28-30,32,34-41,45H2,2H3,(H,48,49)/b9-7-,15-13-,19-18-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY
YBNKGCKMYZMAHM-UUNLMLIBSA-N
SP$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 14.38 min (in paper: 14.42(14.42) 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$FOCUSED_ION: PRECURSOR_M/Z 774.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0kcr-0092312100-2a1821b3b4ee4f855ea5
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.02 1 [fa(16:0)-H]- 255.2324052393 -831 C16H31O2-
281.01 1 [fa(22:7)-H-CO2]- 281.2269259309 -770 C21H29-
325.15 1 [fa(22:7)-H]- 325.2167551751 -204 C22H29O2-
433.98 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -660 C21H41NO6P-
452.10 1 [lyso_PE(16:0,-)]- 452.2777142502 -392 C21H43NO7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
246.80 14.6 115
255.02 83.7 659
256.03 7.6 60
281.01 126.9 999
303.05 11.3 89
325.15 42.8 337
326.18 17.2 135
433.98 24.6 194
452.10 47.9 377
496.20 7.0 55
521.86 9.8 77
531.74 10.6 83
572.85 13.8 109
677.55 28.8 227
678.46 24.0 189
686.36 16.3 128
700.38 25.7 202
701.28 21.8 172
//
