ACCESSION: MSBNK-Chubu_Univ-UT002192
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.98; 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$NAME: Phosphatidylethanolamine alkyl 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H80NO7P
CH$EXACT_MASS: 777.56724
CH$SMILES: C(CC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COCCCCCCCCCCCCCCCCCC)=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C45H80NO7P/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/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-
CH$LINK: CAS
280135-70-8
CH$LINK: INCHIKEY
CFLIAMAPAOTPGM-NPBPTTFKSA-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$CHROMATOGRAPHY: RETENTION_TIME 31.31 min (in paper: 31 min)
AC$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 776.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00or-0039800300-5f854704b316353a46e0
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.06 1 [fa(22:6)-H-CO2]- 283.2425759951 -644 C21H31-
327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2-
448.16 1 [lyso_PE(alkyl-18:0,-)-H2O]- 448.3191851344 -354 C23H47NO5P-
466.15 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -384 C23H49NO6P-
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
229.04 62.6 17
229.79 15.1 4
231.02 13.5 4
241.08 16.1 4
249.01 49.6 13
251.05 5.8 2
255.03 34.1 9
259.23 16.7 5
267.08 8.9 2
268.13 7.3 2
274.19 7.6 2
283.06 1841.0 498
284.05 211.6 57
285.10 404.5 109
286.05 45.1 12
290.04 4.0 1
308.84 33.9 9
311.02 9.5 3
327.07 2872.0 777
328.13 625.0 169
329.11 3447.8 933
330.13 253.6 69
331.14 9.1 2
332.15 22.2 6
375.10 4.1 1
403.35 65.0 18
405.14 28.4 8
406.09 34.2 9
421.19 17.8 5
435.99 19.3 5
444.06 21.0 6
446.18 238.2 64
447.16 89.0 24
448.16 365.7 99
449.33 63.5 17
462.54 13.8 4
464.15 1777.8 481
466.15 3693.2 999
467.25 491.0 133
519.67 6.7 2
686.96 10.8 3
687.91 19.6 5
688.99 9.0 2
702.09 2914.0 788
702.76 15.5 4
707.91 9.0 2
//
