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MassBank Record: MSBNK-Chubu_Univ-UT002827

Phosphatidylethanolamine 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.82; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002827
RECORD_TITLE: Phosphatidylethanolamine 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.82; Exp: 3
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$NAME: Phosphatidylethanolamine 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C39H76NO8P
CH$EXACT_MASS: 717.53085
CH$SMILES: C(CCCCCCCCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCC
CH$IUPAC: InChI=1S/C39H76NO8P/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/h26,28,37H,3-25,27,29-36,40H2,1-2H3,(H,43,44)/b28-26-
CH$LINK: INCHIKEY RECBGBLFDMTQRS-SGEDCAFJSA-N
SP$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: 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$CHROMATOGRAPHY: RETENTION_TIME 26.71 min (in paper: 26.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 716.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090100000-53533a3d48b9b807393a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.06 1 [fa(16:0)-H]- 255.2324052393 -674 C16H31O2-
  281.05 1 [fa(18:1)-H]- 281.2480553035 -703 C18H33O2-
  434.14 2 [lyso_PE(-,18:1)-CO2]- 434.3035350702 -376 C22H45NO5P-
  434.14 2 [lyso_PE(16:0,-)-H2O]- 434.2671495639 -292 C21H41NO6P-
  452.08 1 [lyso_PE(16:0,-)]- 452.2777142502 -436 C21H43NO7P-
  460.15 1 [lyso_PE(-,18:1)-H2O]- 460.2827996281 -288 C23H43NO6P-
  478.08 1 [lyso_PE(-,18:1)]- 478.2933643144 -445 C23H45NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  214.03 26.2 1
  255.06 11299.3 336
  256.19 185.8 6
  281.05 33592.4 999
  282.22 183.6 5
  390.79 34.2 1
  417.19 17.3 1
  433.51 31.3 1
  434.14 300.7 9
  452.08 3729.2 111
  452.95 17.5 1
  460.15 288.8 9
  478.08 1172.5 35
  673.26 17.7 1
//

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