ACCESSION: MSBNK-Chubu_Univ-UT002863
RECORD_TITLE: Phosphatidylethanolamine 19:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.66; 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$NAME: Phosphatidylethanolamine 19:1-22:6
CH$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 19.76 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: splash10-002g-0096400400-3e0b485043b7ea37f552
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.14 1 [fa(22:6)-H-CO2]- 283.2425759951 -361 C21H31-
295.14 1 [fa(19:1)-H]- 295.2637053677 -418 C19H35O2-
327.16 1 [fa(22:6)-H]- 327.2324052393 -220 C22H31O2-
474.43 1 [lyso_PE(19:1,-)-H2O]- 474.2984496923 277 C24H45NO6P-
492.08 1 [lyso_PE(19:1,-)]- 492.3090143786 -464 C24H47NO7P-
524.15 1 [lyso_PE(-,22:6)]- 524.2777142502 -243 C27H43NO7P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
255.16 10.1 17
281.47 18.5 32
283.14 153.5 262
284.23 43.0 73
295.14 585.0 999
296.22 89.2 152
297.27 8.7 15
309.24 39.6 68
310.98 11.2 19
327.16 527.0 900
328.06 64.8 111
418.82 9.0 15
474.43 17.7 30
492.08 324.5 554
493.04 75.0 128
493.70 5.7 10
505.64 21.3 36
506.92 11.9 20
515.19 5.9 10
519.41 11.0 19
524.15 9.3 16
525.17 13.8 24
544.04 7.6 13
589.17 8.9 15
659.96 7.0 12
689.44 5.3 9
701.01 21.8 37
714.91 9.8 17
715.87 19.4 33
721.22 19.0 32
742.15 384.3 656
766.41 9.3 16
//
