ACCESSION: MSBNK-Chubu_Univ-UT002113
RECORD_TITLE: Phosphatidylethanolamine 17:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.47; 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$NAME: Phosphatidylethanolamine 17:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₂H₇₄NO₈P
CH$EXACT_MASS: 751.51520
CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,28-31,40H,3-12,14,16-18,21-22,24,26-27,32-39,43H2,1-2H3,(H,46,47)/b15-13-,20-19-,25-23-,30-28-,31-29-
CH$LINK: INCHIKEY BTWJFQUCIMQURY-RQZMTRGUSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 15.46 min (in paper: 15.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 750.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0uxr-0059002000-0f38c626dd49808a49b1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.31 1 [fa(20:4)-H-CO2]- 259.2425759951 260 C19H31-
  267.13 1 [fa(17:1)-H]- 267.2324052393 -382 C17H31O2-
  303.06 1 [fa(20:4)-H]- 303.2324052393 -568 C20H31O2-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  259.31 20.3 125
  267.13 105.0 646
  303.06 162.4 999
  304.17 15.0 92
  396.95 14.2 87
  494.15 15.6 96
  642.98 8.5 52
  668.25 15.7 97
  690.47 7.3 45
  693.12 12.9 79
  705.77 10.7 66
  751.00 6.7 41
//