ACCESSION: MSBNK-Chubu_Univ-UT002174
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.16; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 37.29 min (in paper: 37.2 min)
AC$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$SPLASH: splash10-000i-0009200000-d9e1eccf33be5684cd6c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  265.15 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -388 C18H33O-
  335.16 1 [fa(22:2)-H]- 335.2950054961 -402 C22H39O2-
  444.14 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -332 C23H43NO5P-
  462.23 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -147 C23H45NO6P-
  488.11 1 [lyso_PE(-,22:2)-CO2]- 488.3504852628 -491 C26H51NO5P-
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  265.15 7.1 3
  281.32 7.3 3
  283.16 18.3 9
  287.43 19.3 9
  288.49 6.8 3
  307.15 10.6 5
  309.15 100.0 47
  310.10 17.0 8
  315.03 16.8 8
  318.12 15.6 7
  324.96 17.9 8
  329.28 15.1 7
  331.07 119.7 56
  332.26 212.7 99
  333.27 43.4 20
  335.16 2142.6 999
  336.26 465.0 217
  359.14 13.8 6
  359.90 31.4 15
  401.28 23.0 11
  438.32 4.8 2
  444.14 76.2 36
  444.83 14.1 7
  447.12 14.5 7
  462.23 484.4 226
  463.36 72.0 34
  464.27 47.7 22
  465.44 70.2 33
  466.17 22.0 10
  470.01 5.9 3
  480.71 11.0 5
  488.11 16.8 8
  491.77 4.8 2
  600.12 8.8 4
  618.35 70.7 33
  662.47 15.6 7
  690.26 4.8 2
  718.05 10.1 5
  719.55 32.8 15
  720.52 18.5 9
  760.87 12.7 6
//