ACCESSION: MSBNK-Chubu_Univ-UT001423
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 47.07; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 47.35 min (in paper: 47.1 min)
AC$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$SPLASH: splash10-000i-0009100000-f73e6b262cd992c9c4d0
PK$ANNOTATION: m/z num type mass error(ppm) formula
  267.05 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -818 C18H35O-
  337.19 1 [fa(22:1)-H]- 337.3106555603 -357 C22H41O2-
  420.12 1 [lyso_PE(alkenyl-18:0,-)-CO2]- 420.3242705123 -485 C22H47NO4P-
  446.16 1 [lyso_PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -321 C23H45NO5P-
  464.17 1 [lyso_PE(alkenyl-18:0,-)]- 464.3140997565 -309 C23H47NO6P-
  490.20 1 [lyso_PE(-,22:1)-CO2]- 490.366135327 -338 C26H53NO5P-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  255.07 43.3 5
  267.05 15.7 2
  268.16 9.2 1
  309.12 227.9 27
  311.08 463.2 55
  312.12 108.8 13
  323.15 5.0 1
  337.19 8377.4 999
  338.16 1383.2 165
  365.25 399.1 48
  366.14 55.6 7
  403.01 31.5 4
  403.91 19.0 2
  418.33 18.5 2
  420.12 5.6 1
  434.70 7.3 1
  436.31 50.1 6
  446.16 215.3 26
  447.17 38.7 5
  464.17 1149.3 137
  465.26 172.6 21
  472.03 32.0 4
  490.20 94.2 11
  492.10 35.9 4
  546.25 15.2 2
  555.70 5.6 1
  567.27 8.4 1
  588.73 15.3 2
  604.55 6.2 1
  630.58 6.7 1
  708.44 10.7 1
  741.53 24.9 3
  742.46 9.0 1
  761.53 20.9 2
  766.02 6.8 1
//