ACCESSION: MSBNK-Chubu_Univ-UT001125
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.54; Exp: 1
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$NAME: Phosphatidylethanolamine 18:0-18:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₆NO₈P
CH$EXACT_MASS: 741.53085
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCC=CCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,39H,3-15,17,19-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b18-16-,24-22-,30-28-
CH$LINK: INCHIKEY LXDJYUCSACQJRW-FQQNHZGCSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 24.57 min (in paper: 24.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 740.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0090100000-b3d7d697cfaa0311b6d2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  277.03 1 [fa(18:3)-H]- 277.2167551751 -673 C18H29O2-
  283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
  462.18 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -255 C23H45NO6P-
  480.14 1 [lyso_PE(18:0,-)]- 480.3090143786 -351 C23H47NO7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  254.95 14.0 15
  258.84 6.1 6
  277.03 940.1 999
  278.18 129.2 137
  279.27 39.2 42
  281.07 6.7 7
  283.14 488.5 519
  284.21 23.4 25
  305.14 160.9 171
  306.35 13.5 14
  452.01 41.4 44
  462.18 24.0 26
  476.25 7.8 8
  480.14 262.7 279
  481.35 16.3 17
  484.34 7.4 8
//