ACCESSION: MSBNK-Chubu_Univ-UT001415
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.81; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₃₉H₇₈NO₇P
CH$EXACT_MASS: 703.55159
CH$SMILES: NCCOP(OCC(OC(CCCCCCCCCCCCCCC)=O)COC=CCCCCCCCCCCCCCCCC)(O)=O
CH$IUPAC: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+
CH$LINK: CAS 134331-98-9
CH$LINK: INCHIKEY HEASGCOZOMIKFU-WUVHBKSUSA-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$CHROMATOGRAPHY: RETENTION_TIME 41.82 min (in paper: 41.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 702.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090200000-cb7f1e038f0d186c9d68
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.06 1 [fa(16:0)-H]- 255.2324052393 -674 C16H31O2-
  267.12 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -556 C18H35O-
  420.30 1 [lyso_PE(alkenyl-18:0,-)-CO2]- 420.3242705123 -57 C22H47NO4P-
  446.13 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -388 C23H45NO5P-
  464.11 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -439 C23H47NO6P-
  658.70 1 [PE(alkenyl-18:0,16:0)-H-CO2]- 658.5539360974 222 C38H77NO5P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  255.06 8625.1 999
  256.05 428.8 50
  267.12 65.9 8
  268.20 15.4 2
  274.78 15.9 2
  281.40 13.1 2
  283.11 52.6 6
  391.05 15.9 2
  402.84 49.8 6
  403.51 14.2 2
  417.31 8.0 1
  419.15 6.9 1
  420.30 15.9 2
  435.13 13.0 2
  436.23 36.8 4
  436.91 7.0 1
  438.24 10.4 1
  444.92 22.6 3
  446.13 657.3 76
  446.98 53.4 6
  464.11 1590.4 184
  465.16 106.1 12
  472.22 13.0 2
  658.70 16.5 2
//