ACCESSION: MSBNK-Chubu_Univ-UT001111
RECORD_TITLE: Phosphatidylethanolamine 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.81; Exp: 1
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$NAME: Phosphatidylethanolamine 16:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 737.49955
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28-
CH$LINK: INCHIKEY
TUAWQIYXFSBSNQ-RQDZWXAXSA-N
SP$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 13.05 min (in paper: 12.8 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$FOCUSED_ION: PRECURSOR_M/Z 736.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0049200000-ac78d8469bc610529643
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.06 1 [fa(16:1)-H]- 253.2167551751 -618 C16H29O2-
259.14 1 [fa(20:4)-H-CO2]- 259.2425759951 -395 C19H31-
303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
432.00 1 [lyso_PE(16:1,-)-H2O]- 432.2514994997 -581 C21H39NO6P-
450.01 1 [lyso_PE(16:1,-)]- 450.262064186 -559 C21H41NO7P-
482.03 1 [lyso_PE(-,20:4)-H2O]- 482.2671495639 -491 C25H41NO6P-
500.19 1 [lyso_PE(-,20:4)]- 500.2777142502 -174 C25H43NO7P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
253.06 354.0 399
254.04 68.3 77
259.14 39.2 44
260.03 17.1 19
275.18 35.5 40
277.18 6.2 7
281.30 18.8 21
285.19 6.9 8
303.07 885.9 999
304.23 123.5 139
329.12 15.5 17
389.11 13.5 15
432.00 60.8 69
450.01 214.1 241
451.12 14.1 16
472.30 5.2 6
482.03 23.7 27
500.19 28.5 32
531.89 11.5 13
617.90 9.2 10
662.15 39.0 44
//
