MassBank Record: MSBNK-Chubu_Univ-UT002912
ACCESSION: MSBNK-Chubu_Univ-UT002912
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.74; 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$NAME: Phosphatidylethanolamine alkyl 16:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H80NO7P
CH$EXACT_MASS: 753.56724
CH$SMILES: C(CCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCC)=CCC=CCC=CCC=CCCCCCCCC
CH$IUPAC: InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,42H,3-16,18,20,23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-
CH$LINK: INCHIKEY
LGZPAQOAFXJDTR-CBQGOMEFSA-N
SP$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 29.98 min (in paper: 29.7 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$FOCUSED_ION: PRECURSOR_M/Z 752.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009200000-8c7b71a72e23a34262b6
PK$ANNOTATION: m/z num type mass error(ppm) formula
287.11 1 [fa(22:4)-H-CO2]- 287.2738761235 -569 C21H35-
331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2-
420.30 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 29 C21H43NO5P-
438.14 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -361 C21H45NO6P-
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
233.16 22.0 4
264.95 11.5 2
281.20 406.2 81
282.14 27.9 6
287.11 144.5 29
289.04 25.4 5
303.25 7.7 2
307.15 5040.9 999
308.09 593.7 118
309.28 571.2 113
310.19 121.5 24
313.32 7.1 1
328.99 34.2 7
331.09 2877.1 570
332.16 379.5 75
335.20 14.9 3
377.05 16.8 3
378.40 6.6 1
401.14 19.1 4
420.30 102.0 20
421.54 14.9 3
422.95 4.7 1
438.14 1003.4 199
439.17 199.6 40
442.12 25.7 5
442.98 9.7 2
444.24 199.1 39
460.06 104.4 21
462.18 783.0 155
463.16 99.7 20
470.40 29.7 6
485.71 6.4 1
488.25 40.0 8
489.43 11.0 2
555.47 22.2 4
575.86 16.6 3
722.64 3.2 1
//