ACCESSION: MSBNK-Chubu_Univ-UT002194
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:2-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.02; 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$NAME: Phosphatidylethanolamine alkyl 18:2-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₆NO₇P
CH$EXACT_MASS: 783.61419
CH$SMILES: C(OP(OCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COCCCC=CCC=CCCCCCCCCCC)(O)=O)CN
CH$IUPAC: InChI=1S/C45H86NO7P/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/h25,27,31-34,44H,3-24,26,28-30,35-43,46H2,1-2H3,(H,48,49)/b27-25-,33-31-,34-32-
CH$LINK: INCHIKEY KGHOAIAMMAXYFK-LFBDKQGTSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 43.91 min (in paper: 44 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 782.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0009100000-8c2be5e41930f8d53c4a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  337.16 1 [fa(22:1)-H]- 337.3106555603 -446 C22H41O2-
  490.14 1 [lyso_PE(-,22:1)-CO2]- 490.366135327 -460 C26H53NO5P-
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  253.06 63.8 7
  253.95 5.3 1
  265.14 9.8 1
  281.18 1177.0 122
  282.09 75.6 8
  309.07 356.9 37
  310.39 31.0 3
  333.10 145.0 15
  334.35 11.0 1
  335.40 7.5 1
  337.16 9651.5 999
  338.18 1257.6 130
  339.14 50.4 5
  340.35 7.8 1
  363.28 1352.7 140
  364.19 217.3 22
  365.23 50.1 5
  375.21 8.1 1
  400.46 19.5 2
  401.21 49.6 5
  418.00 11.4 1
  427.34 8.1 1
  436.19 176.5 18
  437.28 19.1 2
  444.13 264.4 27
  445.24 45.3 5
  448.37 5.9 1
  462.15 1253.0 130
  463.23 134.2 14
  466.14 25.8 3
  467.12 6.5 1
  472.29 13.9 1
  490.14 94.1 10
  490.77 2.3 1
  500.14 65.7 7
  501.08 9.4 1
  515.06 20.0 2
  518.16 341.1 35
  519.34 25.6 3
  546.30 20.6 2
  616.71 8.7 1
  618.25 18.7 2
  620.34 335.4 35
  621.28 14.3 1
  694.83 22.2 2
  699.79 13.8 1
  700.76 14.5 2
  722.07 52.5 5
  722.79 9.8 1
  744.81 5.4 1
  781.76 18.0 2
//