ACCESSION: EA070406
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 182281
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0699 1 C4H9+ 57.0699 -0.29
  71.0604 1 C3H7N2+ 71.0604 0.22
  85.0396 1 C3H5N2O+ 85.0396 -0.81
  91.0542 1 C7H7+ 91.0542 -0.29
  101.0709 1 C4H9N2O+ 101.0709 -0.39
  102.0787 1 C4H10N2O+ 102.0788 -0.14
  105.0698 1 C8H9+ 105.0699 -0.44
  117.0702 1 C9H9+ 117.0699 2.85
  118.0646 1 C8H8N+ 118.0651 -4.11
  119.0857 1 C9H11+ 119.0855 1.12
  129.0701 1 C10H9+ 129.0699 1.73
  130.0774 1 C10H10+ 130.0777 -2.24
  131.0728 1 C9H9N+ 131.073 -1
  131.0856 1 C10H11+ 131.0855 0.33
  132.0568 1 C9H8O+ 132.057 -1.26
  133.1012 1 C10H13+ 133.1012 0.47
  139.05 1 C6H7N2O2+ 139.0502 -1.61
  143.0855 1 C11H11+ 143.0855 -0.47
  144.0813 1 C10H10N+ 144.0808 3.71
  145.0654 1 C10H9O+ 145.0648 4.47
  145.0888 1 C10H11N+ 145.0886 1.17
  145.1012 1 C11H13+ 145.1012 0.37
  146.0597 1 C9H8NO+ 146.06 -2.47
  146.0965 1 C10H12N+ 146.0964 0.51
  147.0802 1 C10H11O+ 147.0804 -1.98
  147.1172 1 C11H15+ 147.1168 2.2
  156.081 1 C11H10N+ 156.0808 1.37
  157.0883 1 C11H11N+ 157.0886 -2.17
  157.1012 1 C12H13+ 157.1012 0.47
  158.0593 1 C10H8NO+ 158.06 -4.87
  158.073 1 C11H10O+ 158.0726 2.62
  158.0961 1 C11H12N+ 158.0964 -2.25
  159.0805 1 C11H11O+ 159.0804 0.12
  159.1168 1 C12H15+ 159.1168 -0.36
  160.0882 1 C11H12O+ 160.0883 -0.66
  160.1253 1 C12H16+ 160.1247 4.3
  161.096 1 C11H13O+ 161.0961 -0.44
  161.1326 1 C12H17+ 161.1325 0.83
  169.1016 1 C13H13+ 169.1012 2.38
  170.0956 1 C12H12N+ 170.0964 -4.91
  172.0764 1 C11H10NO+ 172.0757 3.89
  172.1121 1 C12H14N+ 172.1121 -0.03
  173.0841 1 C11H11NO+ 173.0835 3.67
  174.0914 1 C11H12NO+ 174.0913 0.06
  174.1279 1 C12H16N+ 174.1277 0.77
  175.1112 1 C12H15O+ 175.1117 -3.15
  185.0716 1 C11H9N2O+ 185.0709 3.62
  186.067 1 C12H10O2+ 186.0675 -3.01
  187.0753 1 C12H11O2+ 187.0754 -0.3
  187.1114 1 C13H15O+ 187.1117 -1.56
  188.1072 1 C12H14NO+ 188.107 1.17
  189.1385 1 C12H17N2+ 189.1386 -0.82
  198.091 1 C13H12NO+ 198.0913 -1.67
  202.0855 1 C12H12NO2+ 202.0863 -3.98
  202.1216 1 C13H16NO+ 202.1226 -4.95
  215.1056 1 C14H15O2+ 215.1067 -4.96
  216.0896 1 C12H12N2O2+ 216.0893 1.12
  229.0972 1 C13H13N2O2+ 229.0972 0.38
  230.105 1 C13H14N2O2+ 230.105 -0.08
  233.1642 1 C14H21N2O+ 233.1648 -2.74
  244.1208 1 C14H16N2O2+ 244.1206 0.78
  260.1154 1 C14H16N2O3+ 260.1155 -0.51
  261.1246 1 C14H17N2O3+ 261.1234 4.71
  261.1957 1 C16H25N2O+ 261.1961 -1.53
  271.1437 1 C16H19N2O2+ 271.1441 -1.42
  273.1224 1 C15H17N2O3+ 273.1234 -3.44
  285.1584 1 C17H21N2O2+ 285.1598 -4.64
  287.1387 1 C16H19N2O3+ 287.139 -0.97
  288.1474 1 C16H20N2O3+ 288.1468 1.86
  289.1547 1 C16H21N2O3+ 289.1547 0.25
  317.1853 1 C18H25N2O3+ 317.186 -2.05
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  57.0699 209145.5 999
  71.0604 42251.5 201
  85.0396 6280.2 29
  91.0542 15268.8 72
  101.0709 56620.9 270
  102.0787 18821.7 89
  105.0698 52277.6 249
  117.0702 18738.1 89
  118.0646 5816.8 27
  119.0857 46208.6 220
  129.0701 25781.3 123
  130.0774 12654.6 60
  131.0728 13775.7 65
  131.0856 167884.3 801
  132.0568 10377.8 49
  133.1012 81606.3 389
  139.05 6383.4 30
  143.0855 18323.4 87
  144.0813 11738 56
  145.0654 10623.6 50
  145.0888 24202 115
  145.1012 23892.9 114
  146.0597 30620.4 146
  146.0965 56295.7 268
  147.0802 10515 50
  147.1172 18368.9 87
  156.081 25164.6 120
  157.0883 13754.8 65
  157.1012 19591 93
  158.0593 5597.1 26
  158.073 23780.5 113
  158.0961 14175.3 67
  159.0805 38783 185
  159.1168 68623.7 327
  160.0882 58432.9 279
  160.1253 8339.4 39
  161.096 12960.9 61
  161.1326 19522.7 93
  169.1016 11268.3 53
  170.0956 6634 31
  172.0764 10118.1 48
  172.1121 20778.9 99
  173.0841 15338.1 73
  174.0914 136817.7 653
  174.1279 40691.9 194
  175.1112 11957.2 57
  185.0716 9864.3 47
  186.067 17330.5 82
  187.0753 34378.9 164
  187.1114 17561.9 83
  188.1072 28950.1 138
  189.1385 40525.3 193
  198.091 15518.6 74
  202.0855 8833.6 42
  202.1216 35946.2 171
  215.1056 12846 61
  216.0896 27154.1 129
  229.0972 37339.1 178
  230.105 8695 41
  233.1642 20622.9 98
  244.1208 35455.6 169
  260.1154 14139.2 67
  261.1246 11619.3 55
  261.1957 6636 31
  271.1437 67876.6 324
  273.1224 24915.5 119
  285.1584 8314.8 39
  287.1387 11888 56
  288.1474 38354.7 183
  289.1547 141408.9 675
  317.1853 74910.5 357
