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MassBank Record: MSBNK-Chubu_Univ-UT002909

Phosphatidylethanolamine alkyl 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.76; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002909
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.76; 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$NAME: Phosphatidylethanolamine alkyl 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C39H78NO7P
CH$EXACT_MASS: 703.55159
CH$SMILES: C(CCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)CCCC
CH$IUPAC: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,38H,3-25,27,29-37,40H2,1-2H3,(H,42,43)/b28-26-
CH$LINK: INCHIKEY XDIGIEOFWXOONN-SGEDCAFJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 32.59 min (in paper: 32.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 702.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090300000-883b7304421a05fecab0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2-
  420.00 1 [lyso_PE(alkyl-16:0,-)-H2O]- 420.287885006 -684 C21H43NO5P-
  438.16 1 [lyso_PE(alkyl-16:0,-)]- 438.2984496923 -315 C21H45NO6P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  253.00 50.9 15
  255.07 342.9 102
  256.29 32.9 10
  281.12 3360.2 999
  282.26 268.1 80
  283.08 25.6 8
  284.17 5.7 2
  301.97 17.0 5
  377.07 36.4 11
  417.17 8.6 3
  419.10 20.0 6
  420.00 69.7 21
  435.79 9.1 3
  438.16 1092.0 325
  439.22 86.8 26
  446.03 6.8 2
  446.88 12.7 4
  447.99 10.8 3
  464.25 107.7 32
  465.26 13.1 4
  523.57 4.6 1
  659.14 18.2 5
  667.66 17.2 5
//

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