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MassBank Record: MSBNK-Chubu_Univ-UT001841

Phosphatidylethanolamine 16:0-18:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.66; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001841
RECORD_TITLE: Phosphatidylethanolamine 16:0-18:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.66; 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$NAME: Phosphatidylethanolamine 16:0-18:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C39H72NO8P
CH$EXACT_MASS: 713.49955
CH$SMILES: C(OP(OCCN)(O)=O)C(OC(CCC=CCC=CCC=CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
CH$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/h15,17,20,22,26,28,37H,3-14,16,18-19,21,23-25,27,29-36,40H2,1-2H3,(H,43,44)/b17-15-,22-20-,28-26-
CH$LINK: INCHIKEY BXKYCESYRFZXHJ-FFPWFUNSSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 17.04 min (in paper: 16.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 712.49
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-d4c5fc66ea01f691a345
PK$ANNOTATION: m/z num type mass error(ppm) formula
  233.17 1 [fa(18:3)-H-CO2]- 233.2269259309 -243 C17H29-
  255.13 1 [fa(16:0)-H]- 255.2324052393 -400 C16H31O2-
  277.08 1 [fa(18:3)-H]- 277.2167551751 -492 C18H29O2-
  434.14 1 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -292 C21H41NO6P-
  452.10 1 [lyso_PE(16:0,-)]- 452.2777142502 -392 C21H43NO7P-
  474.08 1 [lyso_PE(-,18:3)]- 474.262064186 -383 C23H41NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  204.88 9.2 6
  233.17 12.1 8
  255.13 605.6 387
  256.09 15.1 10
  259.02 17.9 11
  277.08 1563.9 999
  278.21 59.2 38
  282.16 24.4 16
  434.14 19.6 13
  434.87 3.6 2
  452.10 374.2 239
  453.08 39.1 25
  454.13 10.1 6
  474.08 18.5 12
  550.99 9.3 6
  623.84 8.0 5
  625.75 10.3 7
//

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