ACCESSION: MSBNK-Eawag-EA070405
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-2579000000-25fd0029fa0b58a6c7a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.12
  71.0605 C3H7N2+ 1 71.0604 2.05
  101.071 C4H9N2O+ 1 101.0709 0.6
  102.0789 C4H10N2O+ 1 102.0788 0.84
  105.07 C8H9+ 1 105.0699 1.17
  119.0854 C9H11+ 1 119.0855 -1.32
  131.0858 C10H11+ 1 131.0855 2.24
  133.1014 C10H13+ 1 133.1012 1.38
  145.0885 C10H11N+ 1 145.0886 -0.56
  146.0965 C10H12N+ 1 146.0964 0.44
  147.1163 C11H15+ 1 147.1168 -3.72
  156.0809 C11H10N+ 1 156.0808 0.73
  158.0724 C11H10O+ 1 158.0726 -1.43
  159.0804 C11H11O+ 1 159.0804 -0.45
  159.1169 C12H15+ 1 159.1168 0.71
  160.0887 C11H12O+ 1 160.0883 2.77
  160.1116 C11H14N+ 1 160.1121 -2.97
  161.0961 C11H13O+ 1 161.0961 0.24
  161.1329 C12H17+ 1 161.1325 2.69
  171.0772 C7H11N2O3+ 1 171.0764 4.33
  173.1329 C13H17+ 1 173.1325 2.21
  174.0913 C11H12NO+ 1 174.0913 -0.23
  174.1278 C12H16N+ 1 174.1277 0.54
  175.1122 C12H15O+ 1 175.1117 2.73
  183.0772 C8H11N2O3+ 1 183.0764 4.05
  187.0751 C12H11O2+ 1 187.0754 -1.42
  187.1116 C13H15O+ 1 187.1117 -0.49
  188.1074 C12H14NO+ 1 188.107 2.18
  188.1552 C14H20+ 1 188.156 -3.73
  189.1387 C12H17N2+ 1 189.1386 0.19
  200.1436 C14H18N+ 1 200.1434 1.17
  202.1224 C13H16NO+ 1 202.1226 -1.24
  215.1064 C14H15O2+ 1 215.1067 -1.05
  216.0903 C12H12N2O2+ 1 216.0893 4.31
  217.1327 C13H17N2O+ 1 217.1335 -3.68
  217.1701 C14H21N2+ 1 217.1699 0.62
  229.0974 C13H13N2O2+ 1 229.0972 1.03
  233.1652 C14H21N2O+ 1 233.1648 1.55
  244.1206 C14H16N2O2+ 1 244.1206 -0.28
  244.1433 C14H18N3O+ 1 244.1444 -4.62
  261.1967 C16H25N2O+ 1 261.1961 2.18
  271.1433 C16H19N2O2+ 1 271.1441 -3.04
  288.1468 C16H20N2O3+ 1 288.1468 -0.26
  289.1546 C16H21N2O3+ 1 289.1547 -0.13
  317.1858 C18H25N2O3+ 1 317.186 -0.53
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.0699 229552.4 200
  71.0605 31092.3 27
  101.071 70455.7 61
  102.0789 12321.9 10
  105.07 14959.1 13
  119.0854 23394.5 20
  131.0858 45647.6 39
  133.1014 44634.3 38
  145.0885 10587.5 9
  146.0965 14712.3 12
  147.1163 17926.7 15
  156.0809 11661.5 10
  158.0724 8121.7 7
  159.0804 14818.5 12
  159.1169 72301.4 63
  160.0887 23051 20
  160.1116 10490.2 9
  161.0961 17719.9 15
  161.1329 25482.2 22
  171.0772 8896.9 7
  173.1329 11717.9 10
  174.0913 97900.5 85
  174.1278 29935.8 26
  175.1122 19563.8 17
  183.0772 12287.5 10
  187.0751 15119.6 13
  187.1116 28350.4 24
  188.1074 33501.8 29
  188.1552 10975.1 9
  189.1387 32330.2 28
  200.1436 9212.6 8
  202.1224 56985 49
  215.1064 18667.9 16
  216.0903 24261.7 21
  217.1327 9390.2 8
  217.1701 23243 20
  229.0974 20492.9 17
  233.1652 37223.5 32
  244.1206 90873.8 79
  244.1433 8832.6 7
  261.1967 31042.7 27
  271.1433 39864.7 34
  288.1468 109100.9 95
  289.1546 449934.8 392
  317.1858 1144158.2 999
//