ACCESSION: MSBNK-Chubu_Univ-UT001138
RECORD_TITLE: Phosphatidylethanolamine 18:1-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 40.17; 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$NAME: Phosphatidylethanolamine 18:1-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₆NO₈P
CH$EXACT_MASS: 799.60911
CH$SMILES: C(OC(CCC=CCCCCCCCCCCCCCCCCC)=O)(COP(O)(=O)OCCN)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h31-34,43H,3-30,35-42,46H2,1-2H3,(H,49,50)/b33-31-,34-32-
CH$LINK: INCHIKEY URZHPEMDTOWQOA-WANSBIPISA-N
SP$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: 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$CHROMATOGRAPHY: RETENTION_TIME 39.83 min (in paper: 40.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 798.60
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0029000000-ff3f5645edb2246dcf6f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2-
  337.18 1 [fa(22:1)-H]- 337.3106555603 -386 C22H41O2-
  478.02 1 [lyso_PE(18:1,-)]- 478.2933643144 -571 C23H45NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  281.14 184.8 520
  306.53 25.3 71
  309.18 48.7 137
  337.18 354.9 999
  338.13 148.0 417
  478.02 14.6 41
  506.73 12.5 35
  516.82 21.2 60
  533.95 8.4 24
  618.77 12.9 36
  634.77 17.2 48
  693.86 18.0 51
//