ACCESSION: MSBNK-Chubu_Univ-UT001850
RECORD_TITLE: Phosphatidylethanolamine 16:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.82; Exp: 2
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$NAME: Phosphatidylethanolamine 16:1-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C41H70NO8P
CH$EXACT_MASS: 735.48390
CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H70NO8P/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/h7,9,13,15,18-19,22,24,27-30,39H,3-6,8,10-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b9-7-,15-13-,19-18-,24-22-,29-27-,30-28-
CH$LINK: INCHIKEY
ACLGJPXDLXCCME-YJWVUPOOSA-N
SP$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 9.70 min (in paper: 9.8 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$FOCUSED_ION: PRECURSOR_M/Z 734.48
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0069201000-4956fceaec9eb0a90bd6
PK$ANNOTATION: m/z num type mass error(ppm) formula
253.08 1 [fa(16:1)-H]- 253.2167551751 -539 C16H29O2-
257.10 1 [fa(20:5)-H-CO2]- 257.2269259309 -492 C19H29-
301.13 1 [fa(20:5)-H]- 301.2167551751 -287 C20H29O2-
450.18 1 [lyso_PE(16:1,-)]- 450.262064186 -181 C21H41NO7P-
498.00 1 [lyso_PE(-,20:5)]- 498.262064186 -525 C25H41NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
253.08 133.0 822
257.10 19.5 121
278.98 16.3 101
301.13 161.6 999
302.29 12.7 79
303.26 46.3 286
351.90 7.0 43
433.23 22.9 142
450.18 17.0 105
498.00 14.5 90
649.24 10.9 67
674.58 5.3 33
681.87 10.0 62
//
