MassBank Record: MSBNK-Chubu_Univ-UT002188
ACCESSION: MSBNK-Chubu_Univ-UT002188
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; 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$NAME: Phosphatidylethanolamine alkyl 18:0-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C43H88NO7P
CH$EXACT_MASS: 761.62984
CH$SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC
CH$IUPAC: InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47)
CH$LINK: CAS
134490-51-0 197378-72-6
CH$LINK: INCHIKEY
CBAHOKDELPGZAO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:9547053
SP$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 51.95 min (in paper: 51.8 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$FOCUSED_ION: PRECURSOR_M/Z 760.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0009201100-71c19300c14d3196ace0
PK$ANNOTATION: m/z num type mass error(ppm) formula
311.12 1 [fa(20:0)-H]- 311.2950054961 -561 C20H39O2-
339.25 1 [fa(22:0)-H]- 339.3263056245 -224 C22H43O2-
466.23 1 [lyso_PE(alkyl-18:0,-)]- 466.3297498207 -213 C23H49NO6P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
256.36 4.7 12
311.12 403.1 999
312.28 24.7 61
339.25 98.6 244
340.14 14.5 36
418.16 9.3 23
439.32 22.2 55
466.23 117.6 291
494.13 6.4 16
500.36 10.9 27
593.77 8.1 20
619.07 18.8 47
641.62 13.3 33
673.20 34.3 85
674.22 15.6 39
677.39 18.4 46
688.26 5.4 13
700.31 58.9 146
700.91 5.8 14
740.69 4.1 10
743.67 11.1 28
761.42 16.2 40
//