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MassBank Record: MSBNK-Chubu_Univ-UT001177

Phosphatidylethanolamine alkenyl 18:1-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.82; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001177
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.82; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H78NO7P
CH$EXACT_MASS: 775.55159
CH$SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,33-31-,34-32-,40-37+
CH$LINK: INCHIKEY BGXUVAFAQIKOQM-OYRSOWGGSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.74 min (in paper: 21.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 774.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0019300000-6b08a454124fb66ec5d2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  285.18 1 [fa(22:5)-H-CO2]- 285.2582260593 -273 C21H33-
  329.14 1 [fa(22:5)-H]- 329.2480553035 -327 C22H33O2-
  444.25 1 [lyso_PE(alkenyl-18:1,-)-H2O]- 444.287885006 -84 C23H43NO5P-
  462.15 1 [lyso_PE(alkenyl-18:1,-)]- 462.2984496923 -320 C23H45NO6P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  226.97 5.5 5
  231.14 12.9 11
  255.30 87.8 75
  256.28 3.8 3
  281.04 41.7 36
  283.37 24.9 21
  285.18 99.4 85
  286.08 26.5 23
  293.01 10.6 9
  303.10 14.0 12
  307.20 279.5 239
  308.30 75.7 65
  309.26 22.0 19
  310.66 16.2 14
  329.14 1167.7 999
  330.14 131.1 112
  391.10 54.2 46
  418.96 12.2 10
  444.25 125.7 108
  444.86 12.2 10
  462.15 360.1 308
  463.28 111.7 96
  465.07 57.7 49
  483.21 25.4 22
  484.06 8.3 7
  700.38 4.9 4
  702.72 7.2 6
  715.96 10.0 9
//

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