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MassBank Record: MSBNK-Chubu_Univ-UT002922

Phosphatidylethanolamine alkyl 18:1-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.02; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002922
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:1-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 44.02; 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$NAME: Phosphatidylethanolamine alkyl 18:1-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C45H88NO7P
CH$EXACT_MASS: 785.62984
CH$SMILES: C(CCCC=CCCCOCC(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C45H88NO7P/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/h31-34,44H,3-30,35-43,46H2,1-2H3,(H,48,49)/b33-31-,34-32-
CH$LINK: INCHIKEY QJORDLMKMATKBL-WANSBIPISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 44.11 min (in paper: 44 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 784.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0009101000-9fa899f3c70d2c9cfbe1
PK$ANNOTATION: m/z num type mass error(ppm) formula
  337.10 1 [fa(22:1)-H]- 337.3106555603 -624 C22H41O2-
  446.17 1 [lyso_PE(alkyl-18:1,-)-H2O]- 446.3035350702 -298 C23H45NO5P-
  464.21 1 [lyso_PE(alkyl-18:1,-)]- 464.3140997565 -223 C23H47NO6P-
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  281.28 47.9 12
  282.36 20.6 5
  309.24 196.9 49
  310.28 96.8 24
  333.40 10.1 3
  335.01 37.6 9
  337.10 3976.2 999
  338.30 783.0 197
  339.21 101.2 25
  340.26 120.9 30
  363.31 20.2 5
  364.17 35.4 9
  367.22 6.1 2
  403.21 22.9 6
  418.04 8.4 2
  446.17 97.3 24
  448.44 5.5 1
  460.19 12.3 3
  462.33 16.1 4
  463.20 20.1 5
  464.21 654.9 165
  465.12 156.0 39
  492.45 85.4 21
  493.56 17.7 4
  501.37 27.4 7
  527.94 8.9 2
  572.53 16.3 4
  584.54 11.7 3
  603.29 20.0 5
  620.27 53.9 14
  621.36 512.5 129
  622.23 30.2 8
  623.47 10.6 3
  677.88 18.5 5
  696.80 24.7 6
  701.24 25.8 6
  702.33 75.0 19
  751.77 16.3 4
  765.16 24.6 6
  783.52 6.7 2
//

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