ACCESSION: MSBNK-Chubu_Univ-UT001121
RECORD_TITLE: Phosphatidylethanolamine 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.24; 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$NAME: Phosphatidylethanolamine 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₃₉H₇₈NO₈P
CH$EXACT_MASS: 719.54650
CH$SMILES: C(CCCCCCCCCCCCC)CCCC(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O
CH$IUPAC: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)
CH$LINK: CAS 45321-50-4
CH$LINK: INCHIKEY JRTZGTYHEHCHTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6426734
SP$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$CHROMATOGRAPHY: RETENTION_TIME 36.96 min (in paper: 37.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 718.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a59-0090101000-d7778024d4df30da4f17
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
  283.22 1 [fa(18:0)-H]- 283.2637053677 -153 C18H35O2-
  434.18 1 [lyso_PE(-,16:0)-H2O]- 434.2671495639 -200 C21H41NO6P-
  462.12 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -385 C23H45NO6P-
  480.10 1 [lyso_PE(18:0,-)]- 480.3090143786 -434 C23H47NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  255.10 521.9 999
  256.31 13.0 25
  283.22 205.0 392
  284.24 39.6 76
  368.92 15.0 29
  434.18 13.4 26
  462.12 32.1 61
  463.07 5.7 11
  480.10 56.3 108
  635.55 55.1 105
  636.42 9.6 18
  654.80 9.6 18
  686.78 10.2 20
  687.64 16.9 32
//