ACCESSION: MSBNK-Chubu_Univ-UT002127
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.78; 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$NAME: Phosphatidylethanolamine 18:1-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.51520
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY
MQYQFMSHGWBKBV-XKMJRSRDSA-N
SP$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$SAMPLE: brain
AC$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 14.59 min (in paper: 14.8 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$FOCUSED_ION: PRECURSOR_M/Z 762.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ue9-0089301000-9345a435718113df23cf
PK$ANNOTATION: m/z num type mass error(ppm) formula
257.10 1 [fa(20:5)-H-CO2]- 257.2269259309 -492 C19H29-
281.27 1 [fa(18:1)-H]- 281.2480553035 78 C18H33O2-
300.99 1 [fa(20:5)-H]- 301.2167551751 -752 C20H29O2-
478.09 1 [lyso_PE(18:1,-)]- 478.2933643144 -424 C23H45NO7P-
498.20 1 [lyso_PE(-,20:5)]- 498.262064186 -124 C25H41NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
256.03 10.9 39
257.10 43.4 156
279.11 43.1 155
280.51 28.0 100
281.27 176.9 634
282.26 10.6 38
300.99 278.6 999
302.03 30.2 108
303.17 11.5 41
363.67 4.1 15
398.96 7.0 25
476.09 36.7 132
478.09 71.7 257
479.34 7.0 25
498.20 19.4 70
515.70 6.5 23
585.60 5.3 19
678.91 14.3 51
687.65 13.8 49
688.27 9.8 35
//
