ACCESSION: MSBNK-Chubu_Univ-UT001373
RECORD_TITLE: Phosphatidylethanolamine 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.52; 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: 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$CHROMATOGRAPHY: RETENTION_TIME 37.63 min (in paper: 37.2 min)
AC$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$SPLASH: splash10-0a59-0090100000-a96f9f15b70430c4f8e4
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
  283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
  434.10 1 [lyso_PE(-,16:0)-H2O]- 434.2671495639 -384 C21H41NO6P-
  452.05 1 [lyso_PE(-,16:0)]- 452.2777142502 -502 C21H43NO7P-
  462.34 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 90 C23H45NO6P-
  480.09 1 [lyso_PE(18:0,-)]- 480.3090143786 -455 C23H47NO7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  236.93 7.9 2
  255.08 4131.6 999
  256.10 344.7 83
  283.14 1660.7 402
  284.19 111.9 27
  419.20 9.5 2
  434.10 46.2 11
  452.05 68.3 17
  453.19 6.2 1
  461.72 16.2 4
  462.34 10.7 3
  463.58 8.4 2
  480.09 797.5 193
  481.26 45.4 11
  635.77 55.6 13
  636.56 16.3 4
  658.59 7.9 2
  677.48 4.5 1
  679.92 6.7 2
//