ACCESSION: MSBNK-Chubu_Univ-UT001384
RECORD_TITLE: Phosphatidylethanolamine 18:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.37; 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$NAME: Phosphatidylethanolamine 18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines
CH$FORMULA: C₄₁H₇₆NO₈P
CH$EXACT_MASS: 741.53085
CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)C=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H76NO8P/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/h22,24,27-30,39H,3-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b24-22-,29-27-,30-28-
CH$LINK: INCHIKEY SDQYMWWODQDLBO-XBCPOCNBSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 19.76 min (in paper: 20 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 740.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0059-0090100000-e86a8131119a61bd5a83
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.12 1 [fa(18:2)-H]- 279.2324052393 -402 C18H31O2-
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  458.09 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -386 C23H41NO6P-
  476.07 1 [lyso_PE(-,18:2)]- 476.2777142502 -435 C23H43NO7P-
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  218.13 7.9 1
  246.83 11.9 1
  253.11 5.6 1
  255.11 394.4 38
  256.12 330.6 32
  256.78 8.8 1
  259.06 89.3 9
  260.07 88.9 9
  261.03 27.0 3
  279.12 10354.6 999
  280.26 465.0 45
  281.11 8729.2 842
  282.06 178.1 17
  285.33 7.8 1
  300.17 5.0 1
  303.00 850.4 82
  304.06 1013.3 98
  305.03 157.9 15
  307.24 9.0 1
  321.06 12.5 1
  396.97 10.2 1
  401.69 10.2 1
  436.30 7.1 1
  452.15 200.0 19
  453.13 348.5 34
  454.19 93.1 9
  458.09 152.1 15
  459.91 122.3 12
  476.07 1098.6 106
  477.97 1572.5 152
  479.13 30.0 3
  484.94 6.7 1
  500.62 23.8 2
  501.30 16.8 2
  502.42 27.4 3
  684.28 11.1 1
  687.72 76.8 7
  688.54 68.0 7
  690.16 246.3 24
  740.02 11.4 1
//