ACCESSION: MSBNK-Chubu_Univ-UT001888
RECORD_TITLE: Phosphatidylethanolamine 19:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.21; 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$NAME: Phosphatidylethanolamine 19:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C46H80NO8P
CH$EXACT_MASS: 805.56216
CH$SMILES: C(CCCCCCCCCCCC)CCCCCC(OCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O
CH$IUPAC: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY
PITVJCPCBXGCHJ-MXQGKLILSA-N
SP$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$SAMPLE: liver
AC$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 29.00 min (in paper: 29.2 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$FOCUSED_ION: PRECURSOR_M/Z 804.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004j-0097400100-cef473ee10556065c5e9
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31-
297.08 1 [fa(19:0)-H]- 297.2793554319 -670 C19H37O2-
327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2-
476.51 1 [lyso_PE(19:0,-)-H2O]- 476.3140997565 411 C24H47NO6P-
494.12 1 [lyso_PE(19:0,-)]- 494.3246644428 -413 C24H49NO7P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
248.89 7.4 10
255.04 7.6 10
280.31 10.2 13
283.11 300.4 390
284.06 9.8 13
297.08 575.4 746
298.15 80.0 104
327.07 770.1 999
328.33 51.3 67
357.35 7.0 9
358.30 5.9 8
383.93 9.3 12
388.09 19.4 25
420.01 12.4 16
463.08 11.4 15
476.51 31.1 40
489.95 6.5 8
494.12 297.4 386
495.15 90.2 117
525.02 9.8 13
727.90 10.4 13
729.25 28.7 37
729.99 12.3 16
743.20 29.8 39
744.09 28.4 37
747.59 5.3 7
804.99 7.0 9
//
