ACCESSION: MSBNK-Eawag-EA070404
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 704

CH$NAME: Pinoxaden
CH$NAME: 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo(1,2-d)(1,4,5)oxadiazepin-9-yl 2,2-dimethylpropanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₂N₂O₄
CH$EXACT_MASS: 400.2368
CH$SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
CH$IUPAC: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
CH$LINK: CAS 243973-20-8
CH$LINK: PUBCHEM CID:210326
CH$LINK: INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 182281
CH$LINK: COMPTOX DTXSID8034823

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 401.2442
MS$FOCUSED_ION: PRECURSOR_M/Z 401.2435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-014i-0009000000-14968765252a2778a5c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  101.0708 C4H9N2O+ 1 101.0709 -1.18
  174.1284 C12H16N+ 1 174.1277 3.87
  261.1968 C16H25N2O+ 1 261.1961 2.45
  273.1592 C16H21N2O2+ 1 273.1598 -1.85
  288.148 C16H20N2O3+ 1 288.1468 4.15
  289.1547 C16H21N2O3+ 1 289.1547 -0.03
  317.186 C18H25N2O3+ 1 317.186 0.03
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0699 241680.8 65
  101.0708 14330.5 3
  174.1284 10315.3 2
  261.1968 17101 4
  273.1592 16582.2 4
  288.148 15911.7 4
  289.1547 95532.1 25
  317.186 3698000.4 999
//