ACCESSION: MSBNK-Chubu_Univ-UT002848
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.88; 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$NAME: Phosphatidylethanolamine 18:0-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₈NO₈P
CH$EXACT_MASS: 801.62476
CH$SMILES: C(CC=CCCCCCCCCCCCCCCCCC)C(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O
CH$IUPAC: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32-
CH$LINK: INCHIKEY HHIOTAKOFGPHDM-YJKCNMNRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 45.82 min (in paper: 45.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 800.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0019000000-1c0d801c74fbc7b048bf
PK$ANNOTATION: m/z num type mass error(ppm) formula
  239.00 1 [fa(18:0)-H-CO2]- 239.2738761235 -1144 C17H35-
  283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2-
  337.13 1 [fa(22:1)-H]- 337.3106555603 -535 C22H41O2-
  480.17 1 [lyso_PE(18:0,-)]- 480.3090143786 -288 C23H47NO7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  239.00 6.8 6
  283.16 324.4 272
  284.23 7.9 7
  307.46 7.9 7
  309.17 82.6 69
  310.04 19.1 16
  311.30 158.6 133
  312.45 22.5 19
  337.13 1190.2 999
  338.11 259.0 217
  338.71 9.2 8
  480.17 149.4 125
  481.12 14.0 12
  506.46 15.8 13
  573.59 6.8 6
  620.52 22.3 19
  633.82 11.8 10
  637.82 4.7 4
  681.06 16.2 14
  704.63 10.1 8
  709.79 13.5 11
  713.18 15.8 13
  717.78 31.1 26
  740.40 13.9 12
  756.09 26.0 22
  765.94 14.2 12
//