ACCESSION: MSBNK-Chubu_Univ-UT002632
RECORD_TITLE: Phosphatidylethanolamine 22:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 34.22; 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$NAME: Phosphatidylethanolamine 22:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₄NO₈P
CH$EXACT_MASS: 797.59346
CH$SMILES: C(C=CCCC(OC(COC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O)C=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h26,28,31-34,43H,3-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b28-26-,33-31-,34-32-
CH$LINK: INCHIKEY MKIWGOUJSUAXPP-DFWRNDSJSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 34.18 min (in paper: 34.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 796.59
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004r-0097120100-114a375b69bd1e050bb7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.13 1 [fa(18:2)-H]- 279.2324052393 -366 C18H31O2-
  337.29 1 [fa(22:1)-H]- 337.3106555603 -60 C22H41O2-
  476.31 1 [lyso_PE(-,18:2)]- 476.2777142502 68 C23H43NO7P-
  534.36 1 [lyso_PE(22:1,-)]- 534.3559645712 8 C27H53NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  262.31 24.5 111
  279.13 220.4 999
  279.99 42.1 191
  307.06 34.2 155
  311.40 9.2 42
  337.29 187.2 849
  448.39 7.5 34
  457.80 8.8 40
  476.31 12.8 58
  477.85 32.0 145
  508.64 8.9 40
  510.28 5.5 25
  533.60 15.0 68
  534.36 34.6 157
  590.64 7.6 34
  604.36 5.1 23
  616.28 14.0 63
  714.31 10.6 48
  732.02 22.7 103
  736.18 11.2 51
//