ACCESSION: MSBNK-Chubu_Univ-UT001861
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.08; 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$NAME: Phosphatidylethanolamine 18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₈₀NO₈P
CH$EXACT_MASS: 745.56216
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O
CH$IUPAC: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28-
CH$LINK: INCHIKEY YNUVHPZRNQDFHS-HYOGKJQXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 35.12 min (in paper: 35.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 744.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090100000-cddc6111133326068864
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2-
  283.19 1 [fa(18:0)-H]- 283.2637053677 -259 C18H35O2-
  462.20 1 [lyso_PE(18:0,-)-H2O]- 462.2984496923 -212 C23H45NO6P-
  478.05 1 [lyso_PE(-,18:1)]- 478.2933643144 -508 C23H45NO7P-
  480.04 1 [lyso_PE(18:0,-)]- 480.3090143786 -559 C23H47NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  281.12 9166.4 999
  282.24 554.3 60
  283.19 3021.4 329
  284.20 124.0 14
  309.10 28.3 3
  419.00 25.2 3
  459.98 19.9 2
  462.20 112.8 12
  463.51 10.7 1
  478.05 181.8 20
  480.04 1389.1 151
  481.14 168.2 18
  563.38 5.9 1
  566.53 5.8 1
  579.49 26.0 3
  658.92 13.7 1
  680.75 36.8 4
//