ACCESSION: MSBNK-Chubu_Univ-UT001434
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.16; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₇P
CH$EXACT_MASS: 781.59854
CH$SMILES: NCCOP(OCC(COC=CCC=CCCCCCCCCCCCCC)OC(CCC=CCC=CCCCCCCCCCCCCCC)=O)(O)=O
CH$IUPAC: InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h26,28,31-34,37,40,44H,3-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY AINWEGSZBADWKE-CFOOOPRVSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 36.92 min (in paper: 37.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 780.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0009100000-328cd5e23d75ef9d7dc2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  264.97 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -1066 C18H33O-
  335.11 1 [fa(22:2)-H]- 335.2950054961 -551 C22H39O2-
  444.33 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 95 C23H43NO5P-
  462.02 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -601 C23H45NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  264.97 17.6 7
  286.83 10.4 4
  307.06 47.3 18
  309.15 121.7 47
  310.17 33.3 13
  331.10 60.7 24
  332.15 78.9 31
  333.32 50.4 20
  335.11 2576.0 999
  336.18 380.9 148
  402.13 8.7 3
  419.20 6.8 3
  444.33 65.5 25
  445.51 14.4 6
  462.02 290.0 112
  463.15 113.9 44
  465.35 28.8 11
  466.20 16.4 6
  490.23 15.0 6
  618.18 16.5 6
//