ACCESSION: MSBNK-Chubu_Univ-UT002134
RECORD_TITLE: Phosphatidylethanolamine 19:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.66; 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$NAME: Phosphatidylethanolamine 19:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C46H78NO8P
CH$EXACT_MASS: 803.54650
CH$SMILES: C(CC=CCCCCCCCCCCCCCC)C(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C46H78NO8P/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/h5,7,11,13,17,19,22-23,27,29,32-35,44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-31,36-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,34-32-,35-33-
CH$LINK: INCHIKEY
ALIRENPDFGUYQE-NSLGBSSLSA-N
SP$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 19.78 min (in paper: 19.7 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$FOCUSED_ION: PRECURSOR_M/Z 802.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0007-0094400700-fdfeca8f93376de48016
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.01 1 [fa(22:6)-H-CO2]- 283.2425759951 -820 C21H31-
295.24 1 [fa(19:1)-H]- 295.2637053677 -79 C19H35O2-
327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2-
474.19 1 [lyso_PE(19:1,-)-H2O]- 474.2984496923 -228 C24H45NO6P-
492.01 1 [lyso_PE(19:1,-)]- 492.3090143786 -606 C24H47NO7P-
506.10 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -329 C27H41NO6P-
524.06 1 [lyso_PE(-,22:6)]- 524.2777142502 -414 C27H43NO7P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
229.31 13.5 23
257.09 4.9 8
280.99 40.2 70
283.01 234.4 405
284.25 7.7 13
295.24 492.1 851
296.22 26.1 45
309.26 18.7 32
310.15 14.5 25
325.47 6.2 11
326.36 12.5 22
327.07 350.8 607
328.04 17.3 30
355.19 9.4 16
474.19 12.0 21
475.12 3.8 7
492.01 348.6 603
493.15 36.9 64
505.17 11.5 20
506.10 19.3 33
507.07 10.0 17
524.06 28.1 49
670.96 6.6 11
728.45 10.0 17
742.05 577.6 999
742.74 14.9 26
749.36 11.7 20
758.00 35.0 61
759.12 5.4 9
765.58 13.6 24
783.76 16.8 29
784.98 15.6 27
//
