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MassBank Record: MSBNK-Chubu_Univ-UT001110

Phosphatidylethanolamine 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.96; Exp: 1

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001110
RECORD_TITLE: Phosphatidylethanolamine 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.96; 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$NAME: Phosphatidylethanolamine 16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C39H72NO8P
CH$EXACT_MASS: 713.49955
CH$SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC
CH$IUPAC: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,37H,3-19,21,23-24,29-36,40H2,1-2H3,(H,43,44)/b22-20-,27-25-,28-26-
CH$LINK: INCHIKEY FRABUNWXDQTBFH-XTKKSKBQSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.22 min (in paper: 14 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 712.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0fb9-0090000000-77caa4c585a9294525ee
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.17 1 [fa(16:1)-H]- 253.2167551751 -184 C16H29O2-
  279.10 1 [fa(18:2)-H]- 279.2324052393 -473 C18H31O2-
  432.15 2 [lyso_PE(-,18:2)-CO2]- 432.287885006 -318 C22H43NO5P-
  432.15 2 [lyso_PE(16:1,-)-H2O]- 432.2514994997 -234 C21H39NO6P-
  450.21 1 [lyso_PE(16:1,-)]- 450.262064186 -115 C21H41NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  253.17 397.3 349
  254.11 41.4 36
  261.04 12.3 11
  279.10 1136.0 999
  280.17 211.0 186
  432.15 7.4 7
  450.21 176.9 156
  476.93 4.6 4
  507.99 6.8 6
  525.89 14.2 12
  536.35 6.3 6
  661.82 18.4 16
//

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