ACCESSION: MSBNK-Chubu_Univ-UT001428
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-24:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.85; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-24:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C47H84NO7P
CH$EXACT_MASS: 805.59854
CH$SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCCCC)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,28,30,34,36,39,42,46H,3-14,16,18-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b17-15-,22-21-,25-24-,30-28-,36-34-,42-39+
CH$LINK: INCHIKEY
OXSYLAKUJGJRGC-PBMCJBRHSA-N
SP$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 37.97 min (in paper: 37.9 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$FOCUSED_ION: PRECURSOR_M/Z 804.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009300000-bcfc9e5ee8be499b3390
PK$ANNOTATION: m/z num type mass error(ppm) formula
267.00 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -1005 C18H35O-
313.06 1 [fa(24:5)-H-CO2]- 313.2895261877 -732 C23H37-
357.12 1 [fa(24:5)-H]- 357.2793554319 -445 C24H37O2-
446.11 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -433 C23H45NO5P-
464.19 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -266 C23H47NO6P-
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
233.36 5.1 3
258.82 7.9 5
267.00 13.2 8
283.18 63.4 41
284.19 25.9 17
285.00 6.8 4
309.37 12.9 8
313.06 157.7 101
314.28 7.3 5
321.36 15.8 10
327.09 84.3 54
328.24 29.8 19
328.91 12.9 8
357.12 1554.8 999
358.17 143.9 92
375.07 18.3 12
403.27 44.0 28
419.16 10.4 7
421.22 6.2 4
446.11 44.3 28
447.12 10.1 6
464.19 500.5 322
465.20 54.2 35
474.36 23.0 15
476.21 18.0 12
492.65 53.4 34
493.46 58.3 37
494.40 7.9 5
677.96 21.4 14
680.51 5.1 3
723.01 10.7 7
728.19 6.8 4
728.97 9.0 6
744.59 9.6 6
//
