ACCESSION: MSBNK-Chubu_Univ-UT001838
RECORD_TITLE: Phosphatidylethanolamine 16:0-16:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.69; 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$NAME: Phosphatidylethanolamine 16:0-16:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₃₇H₇₂NO₈P
CH$EXACT_MASS: 689.49955
CH$SMILES: O(C(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)C(CCC=CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24-
CH$LINK: INCHIKEY NJQOUKFMDSLWNH-LCUIJRPUSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 19.53 min (in paper: 19.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 688.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0090100000-62ad8803b1beac36a179
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.04 1 [fa(16:1)-H]- 253.2167551751 -697 C16H29O2-
  255.04 1 [fa(16:0)-H]- 255.2324052393 -753 C16H31O2-
  450.16 1 [lyso_PE(-,16:1)]- 450.262064186 -226 C21H41NO7P-
  452.14 1 [lyso_PE(16:0,-)]- 452.2777142502 -303 C21H43NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  253.04 959.4 999
  253.95 19.4 20
  255.04 374.9 390
  256.13 32.2 34
  280.95 8.5 9
  282.17 7.1 7
  389.06 21.2 22
  424.09 8.8 9
  450.16 31.4 33
  451.33 11.6 12
  452.14 135.4 141
  453.17 12.5 13
  598.89 17.1 18
  601.46 8.8 9
//