ACCESSION: MSBNK-Chubu_Univ-UT002853
RECORD_TITLE: Phosphatidylethanolamine 18:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.37; 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$NAME: Phosphatidylethanolamine 18:1-18:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 19.87 min (in paper: 20 min)
AC$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$SPLASH: splash10-0059-0090100000-83c92338b7f6bc80560c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.14 1 [fa(18:2)-H]- 279.2324052393 -330 C18H31O2-
  281.09 1 [fa(18:1)-H]- 281.2480553035 -561 C18H33O2-
  458.01 1 [lyso_PE(-,18:2)-H2O]- 458.2671495639 -560 C23H41NO6P-
  460.19 1 [lyso_PE(18:1,-)-H2O]- 460.2827996281 -201 C23H43NO6P-
  476.04 1 [lyso_PE(-,18:2)]- 476.2777142502 -498 C23H43NO7P-
  478.18 1 [lyso_PE(18:1,-)]- 478.2933643144 -236 C23H45NO7P-
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  214.15 5.9 1
  253.15 29.8 4
  255.13 330.0 39
  256.21 159.9 19
  257.00 6.3 1
  259.26 26.4 3
  260.08 16.2 2
  260.87 15.1 2
  279.14 8410.1 999
  280.15 334.8 40
  281.09 7276.9 864
  282.07 314.8 37
  285.25 7.7 1
  301.41 18.6 2
  303.18 647.6 77
  304.19 529.9 63
  305.18 112.7 13
  307.12 15.8 2
  387.17 6.4 1
  401.28 11.6 1
  404.12 13.3 2
  436.05 34.0 4
  452.25 49.9 6
  453.08 119.5 14
  454.27 36.3 4
  458.01 149.1 18
  458.62 47.9 6
  460.19 112.9 13
  461.19 20.0 2
  462.25 16.9 2
  476.04 608.2 72
  477.44 182.9 22
  478.18 850.9 101
  479.18 8.1 1
  501.00 7.0 1
  641.95 12.7 2
  680.09 7.0 1
  688.12 208.7 25
  689.56 36.0 4
  690.29 292.4 35
  731.65 22.5 3
//