ACCESSION: MSBNK-Chubu_Univ-UT002165
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 36.01; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H82NO7P
CH$EXACT_MASS: 779.58289
CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H82NO7P/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/h17,19,22-23,26,28,32,34,37,40,44H,3-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,28-26-,34-32-,40-37+
CH$LINK: INCHIKEY
GZMXKUALKXYCMM-XSEHFSNESA-N
SP$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 36.39 min (in paper: 35.7 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$FOCUSED_ION: PRECURSOR_M/Z 778.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009300000-f7852df772988e5946a9
PK$ANNOTATION: m/z num type mass error(ppm) formula
267.04 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -855 C18H35O-
287.16 1 [fa(22:4)-H-CO2]- 287.2738761235 -395 C21H35-
331.14 1 [fa(22:4)-H]- 331.2637053677 -372 C22H35O2-
446.20 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -231 C23H45NO5P-
464.20 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -245 C23H47NO6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
233.11 469.1 6
234.08 118.5 2
257.22 58.4 1
267.04 576.4 7
285.20 28.3 1
286.51 136.1 2
287.16 2995.0 38
288.17 526.1 7
295.33 63.6 1
309.04 58.9 1
313.13 353.6 5
314.25 195.6 3
329.18 236.4 3
331.14 77751.6 999
332.20 11301.7 145
403.13 498.1 6
404.36 31.7 1
446.20 5042.9 65
447.30 791.0 10
464.20 22897.1 294
465.19 2480.9 32
466.01 25.0 1
509.86 28.7 1
688.92 43.4 1
//
