ACCESSION: MSBNK-Chubu_Univ-UT002609
RECORD_TITLE: Phosphatidylethanolamine 18:1-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 40.17; 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$NAME: Phosphatidylethanolamine 18:1-22:1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 39.98 min (in paper: 40.2 min)
AC$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$SPLASH: splash10-000i-0019010100-c290e280bd3a68948f18
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2-
  337.10 1 [fa(22:1)-H]- 337.3106555603 -624 C22H41O2-
  478.22 1 [lyso_PE(18:1,-)]- 478.2933643144 -152 C23H45NO7P-
  534.10 1 [lyso_PE(-,22:1)]- 534.3559645712 -478 C27H53NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  281.08 52.3 129
  282.11 19.9 49
  309.23 32.1 79
  337.10 405.8 999
  338.28 57.9 143
  478.22 7.1 17
  506.27 25.1 62
  534.10 62.2 153
  629.99 13.5 33
  633.75 16.3 40
  634.82 15.4 38
  700.55 7.1 17
  703.35 4.3 11
  706.39 11.6 29
  711.11 15.3 38
  737.62 4.3 11
  769.47 17.4 43
//