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MassBank Record: UT002840

Phosphatidylethanolamine 17:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.10; Exp: 3

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UT002840
RECORD_TITLE: Phosphatidylethanolamine 17:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.10; Exp: 3
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$NAME: Phosphatidylethanolamine 17:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C44H76NO8P
CH$EXACT_MASS: 777.53085
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY WVGREBRFGJNLSB-KAFSZNKPSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.06 min (in paper: 21.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 776.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00pi-0098700000-e2dfc38f0f2bb33e778a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.11 1 [fa(17:0)-H]- 269.2480553035 -512 C17H33O2-
  283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31-
  327.10 1 [fa(22:6)-H]- 327.2324052393 -404 C22H31O2-
  448.30 1 [lyso_PE(17:0,-)-H2O]- 448.2827996281 38 C22H43NO6P-
  466.16 1 [lyso_PE(17:0,-)]- 466.2933643144 -285 C22H45NO7P-
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  230.27 20.4 18
  255.21 20.1 17
  269.11 564.1 486
  270.08 182.2 157
  283.12 720.0 621
  284.12 215.7 186
  285.19 5.1 4
  309.14 12.5 11
  327.10 1159.0 999
  328.15 358.4 309
  329.23 34.0 29
  330.48 15.9 14
  331.23 66.0 57
  332.15 34.2 29
  403.19 13.1 11
  437.07 7.5 6
  442.20 22.9 20
  446.14 54.8 47
  447.31 66.5 57
  448.30 35.3 30
  460.24 34.7 30
  461.32 34.6 30
  464.28 284.7 245
  465.30 527.3 455
  466.16 301.1 260
  467.08 34.9 30
  506.95 19.9 17
  685.98 18.2 16
  695.22 12.5 11
  704.73 5.8 5
  716.38 6.3 5
//

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