ACCESSION: MSBNK-Chubu_Univ-UT001881
RECORD_TITLE: Phosphatidylethanolamine 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.28; 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$NAME: Phosphatidylethanolamine 18:2-22:6
CH$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 12.10 min (in paper: 12.3 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$FOCUSED_ION: PRECURSOR_M/Z 786.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0097300000-14cc0b9b065e9a319b3a
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2-
283.16 1 [fa(22:6)-H-CO2]- 283.2425759951 -291 C21H31-
303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2-
458.06 1 [lyso_PE(18:2,-)-H2O]- 458.2671495639 -451 C23H41NO6P-
476.04 1 [lyso_PE(18:2,-)]- 476.2777142502 -498 C23H43NO7P-
506.07 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -388 C27H41NO6P-
524.02 1 [lyso_PE(-,22:6)]- 524.2777142502 -491 C27H43NO7P-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
229.04 97.1 43
230.08 6.9 3
249.02 55.1 24
270.97 10.1 4
279.08 1889.1 837
280.12 222.2 98
281.38 21.2 9
283.16 1354.0 600
284.21 139.4 62
301.19 15.0 7
303.09 257.0 114
304.25 32.1 14
309.32 25.4 11
327.06 2255.3 999
328.10 410.0 182
414.80 4.6 2
416.11 17.8 8
422.61 10.5 5
458.06 67.3 30
462.93 17.8 8
476.04 1168.5 518
477.05 215.5 95
478.22 25.7 11
499.93 69.1 31
500.78 27.3 12
504.04 11.4 5
506.07 35.2 16
507.08 20.0 9
524.02 157.4 70
611.05 9.5 4
628.79 6.9 3
698.70 4.1 2
703.73 7.4 3
711.62 11.4 5
754.56 6.1 3
//
