ACCESSION: MSBNK-Chubu_Univ-UT001880
RECORD_TITLE: Phosphatidylethanolamine 18:2-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.52; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine 18:2-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C45H74NO8P
CH$EXACT_MASS: 787.51520
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
UWCJYOTVTHYMRF-XPMHQQHXSA-N
SP$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 10.73 min (in paper: 10.5 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$FOCUSED_ION: PRECURSOR_M/Z 760.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ufr-0069400000-573ee2daa89980223d54
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.20 1 [fa(20:5)-H-CO2]- 257.2269259309 -104 C19H29-
259.22 1 [fa(20:4)-H-CO2]- 259.2425759951 -86 C19H31-
277.08 1 [fa(18:3)-H]- 277.2167551751 -492 C18H29O2-
279.04 1 [fa(18:2)-H]- 279.2324052393 -688 C18H31O2-
301.11 1 [fa(20:5)-H]- 301.2167551751 -353 C20H29O2-
303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
456.15 2 [lyso_PE(-,20:4)-CO2]- 456.287885006 -301 C24H43NO5P-
456.15 2 [lyso_PE(18:3,-)-H2O]- 456.2514994997 -221 C23H39NO6P-
457.98 1 [lyso_PE(18:2,-)-H2O]- 458.2671495639 -626 C23H41NO6P-
474.22 1 [lyso_PE(18:3,-)]- 474.262064186 -88 C23H41NO7P-
476.12 1 [lyso_PE(18:2,-)]- 476.2777142502 -330 C23H43NO7P-
498.15 1 [lyso_PE(-,20:5)]- 498.262064186 -224 C25H41NO7P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
241.31 11.4 23
257.20 70.6 140
258.22 7.5 15
259.22 34.9 69
260.11 11.8 23
277.08 127.8 253
277.96 36.8 73
279.04 302.2 597
283.26 11.8 23
301.11 505.4 999
302.24 57.7 114
303.12 231.3 457
304.12 33.7 67
420.17 9.0 18
456.15 4.4 9
457.98 18.6 37
474.22 59.5 118
474.85 17.6 35
476.12 229.5 454
477.00 6.3 12
498.15 31.5 62
674.86 7.8 15
695.97 17.0 34
700.25 12.6 25
//
