ACCESSION: MSBNK-Chubu_Univ-UT001424
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.08; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₇P
CH$EXACT_MASS: 781.59854
CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCCCCCCCCCCC)=O
CH$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/h22-23,26,28,32,34,37,40,44H,3-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b23-22-,28-26-,34-32-,40-37+
CH$LINK: INCHIKEY VBVLUHGCJVMQFI-DTZLILKHSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 41.33 min (in paper: 41.1 min)
AC$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$SPLASH: splash10-001i-0009100000-bc366e2ac436705da9c1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  267.02 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -930 C18H35O-
  333.25 1 [fa(22:3)-H]- 333.2793554319 -87 C22H37O2-
  464.11 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -439 C23H47NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  256.14 11.9 10
  267.02 32.5 28
  297.10 8.0 7
  305.11 9.1 8
  315.31 12.0 10
  331.18 13.1 11
  333.25 1153.6 999
  334.26 154.8 134
  404.28 11.4 10
  445.98 12.0 10
  464.11 174.0 151
  465.19 56.7 49
  492.50 6.1 5
  555.33 15.6 14
  595.57 15.8 14
  615.62 6.4 6
  621.76 5.8 5
  699.39 5.2 5
  720.63 12.5 11
  754.77 6.9 6
//