ACCESSION: MSBNK-Chubu_Univ-UT001143
RECORD_TITLE: Phosphatidylethanolamine 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.28; Exp: 1
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
COPYRIGHT: N/A
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 12.23 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-f01b465a94d683d279b0
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.10 1 [fa(20:4)-H-CO2]- 259.2425759951 -549 C19H31-
279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2-
283.10 1 [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31-
303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
326.99 1 [fa(22:6)-H]- 327.2324052393 -740 C22H31O2-
457.97 1 [lyso_PE(18:2,-)-H2O]- 458.2671495639 -647 C23H41NO6P-
476.09 1 [lyso_PE(18:2,-)]- 476.2777142502 -393 C23H43NO7P-
500.11 2 [lyso_PE(-,20:4)]- 500.2777142502 -334 C25H43NO7P-
500.11 2 [lyso_PE(20:4,-)]- 500.2777142502 -334 C25H43NO7P-
506.09 1 [lyso_PE(-,22:6)-H2O]- 506.2671495639 -349 C27H41NO6P-
524.00 1 [lyso_PE(-,22:6)]- 524.2777142502 -529 C27H43NO7P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
226.79 5.9 1
229.09 81.1 20
231.25 7.1 2
240.44 25.0 6
241.13 12.1 3
242.85 7.1 2
249.18 32.6 8
250.85 11.6 3
255.04 5.9 1
259.10 71.3 17
279.08 3541.6 867
280.19 267.2 65
281.06 21.0 5
283.10 2284.6 559
284.23 320.7 78
285.13 5.9 1
299.17 13.8 3
303.07 646.8 158
303.97 10.9 3
309.11 45.4 11
310.24 7.8 2
326.99 4081.4 999
328.16 487.6 119
402.20 7.6 2
415.25 14.7 4
422.60 8.8 2
457.97 110.4 27
459.00 22.6 6
476.09 2343.4 574
477.13 335.5 82
483.23 11.2 3
500.11 120.4 29
501.10 51.0 12
506.09 108.5 27
524.00 123.9 30
525.04 44.7 11
571.71 7.0 2
688.78 10.9 3
712.35 6.5 2
//
