ACCESSION: MSBNK-Chubu_Univ-UT002163
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 47.07; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines
CH$FORMULA: C₄₅H₈₈NO₇P
CH$EXACT_MASS: 785.62984
CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCCCCCCCCCCCCCCCCC)=O
CH$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/h32,34,37,40,44H,3-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b34-32-,40-37+
CH$LINK: INCHIKEY MIKCEBQQTIVKSQ-LITAQCTLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 47.05 min (in paper: 47.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 784.62
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0009100000-61b4bfc354aec77c44b9
PK$ANNOTATION: m/z num type mass error(ppm) formula
  337.11 1 [fa(22:1)-H]- 337.3106555603 -594 C22H41O2-
  446.19 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -253 C23H45NO5P-
  464.22 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -202 C23H47NO6P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  256.11 11.0 3
  264.34 21.4 5
  281.31 6.5 2
  282.14 11.0 3
  283.13 7.1 2
  337.11 3981.4 999
  338.20 777.2 195
  351.48 11.6 3
  352.30 14.4 4
  365.20 955.4 240
  366.18 157.7 40
  391.06 7.7 2
  417.99 19.2 5
  436.24 60.4 15
  446.19 91.7 23
  449.13 19.4 5
  464.22 735.8 185
  465.17 93.3 23
  531.06 5.4 1
  546.63 13.3 3
  559.32 13.9 3
  619.62 7.1 2
  620.52 11.1 3
  674.81 13.9 3
  694.43 13.3 3
  701.57 41.7 10
  702.23 15.7 4
  720.66 12.2 3
  727.46 7.7 2
  741.61 9.8 2
//