ACCESSION: EA070412
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  57.0698 1 C4H9+ 57.0699 -1.17
  71.0603 1 C3H7N2+ 71.0604 -0.91
  85.0395 1 C3H5N2O+ 85.0396 -1.52
  91.0541 1 C7H7+ 91.0542 -1.28
  93.0699 1 C7H9+ 93.0699 0.14
  101.0709 1 C4H9N2O+ 101.0709 -0.39
  102.0787 1 C4H10N2O+ 102.0788 -0.24
  105.0698 1 C8H9+ 105.0699 -0.92
  117.0699 1 C9H9+ 117.0699 -0.14
  119.0855 1 C9H11+ 119.0855 -0.56
  128.0616 1 C10H8+ 128.0621 -3.14
  129.0699 1 C10H9+ 129.0699 -0.05
  130.0653 1 C9H8N+ 130.0651 1.49
  130.0775 1 C10H10+ 130.0777 -1.47
  131.0728 1 C9H9N+ 131.073 -1.53
  131.0855 1 C10H11+ 131.0855 -0.28
  132.057 1 C9H8O+ 132.057 0.03
  132.0805 1 C9H10N+ 132.0808 -2.47
  132.0933 1 C10H12+ 132.0934 -0.24
  133.1012 1 C10H13+ 133.1012 -0.13
  139.05 1 C6H7N2O2+ 139.0502 -1.61
  142.0778 1 C11H10+ 142.0777 0.76
  143.073 1 C10H9N+ 143.073 0.34
  143.0856 1 C11H11+ 143.0855 0.86
  144.0807 1 C10H10N+ 144.0808 -0.8
  144.0935 1 C11H12+ 144.0934 1.31
  145.0647 1 C10H9O+ 145.0648 -0.56
  145.0885 1 C10H11N+ 145.0886 -0.69
  145.1011 1 C11H13+ 145.1012 -0.32
  146.06 1 C9H8NO+ 146.06 0.07
  146.0964 1 C10H12N+ 146.0964 -0.52
  147.0801 1 C10H11O+ 147.0804 -2.32
  147.1166 1 C11H15+ 147.1168 -1.47
  148.1115 1 C10H14N+ 148.1121 -4.16
  156.0807 1 C11H10N+ 156.0808 -0.16
  157.0886 1 C11H11N+ 157.0886 -0.07
  157.1013 1 C12H13+ 157.1012 0.91
  158.0726 1 C11H10O+ 158.0726 -0.1
  158.0965 1 C11H12N+ 158.0964 0.15
  159.0803 1 C11H11O+ 159.0804 -0.83
  159.1045 1 C11H13N+ 159.1043 1.5
  159.1169 1 C12H15+ 159.1168 0.21
  160.0758 1 C10H10NO+ 160.0757 0.68
  160.0882 1 C11H12O+ 160.0883 -0.1
  160.112 1 C11H14N+ 160.1121 -0.29
  160.1247 1 C12H16+ 160.1247 0.43
  161.096 1 C11H13O+ 161.0961 -0.75
  161.107 1 C10H13N2+ 161.1073 -2.14
  161.1324 1 C12H17+ 161.1325 -0.54
  169.1016 1 C13H13+ 169.1012 2.74
  170.0962 1 C12H12N+ 170.0964 -1.03
  171.0762 1 C7H11N2O3+ 171.0764 -1.22
  171.1035 1 C12H13N+ 171.1043 -4.56
  172.0635 1 C10H8N2O+ 172.0631 2.36
  172.0763 1 C11H10NO+ 172.0757 3.37
  172.1123 1 C12H14N+ 172.1121 1.24
  173.0832 1 C11H11NO+ 173.0835 -1.65
  173.0959 1 C12H13O+ 173.0961 -0.93
  173.1328 1 C13H17+ 173.1325 1.69
  174.0548 1 C10H8NO2+ 174.055 -0.83
  174.0912 1 C11H12NO+ 174.0913 -0.75
  174.1276 1 C12H16N+ 174.1277 -0.95
  175.1115 1 C12H15O+ 175.1117 -1.15
  185.0705 1 C11H9N2O+ 185.0709 -2.59
  186.0676 1 C12H10O2+ 186.0675 0.48
  186.0917 1 C12H12NO+ 186.0913 2.2
  187.0753 1 C12H11O2+ 187.0754 -0.3
  187.1114 1 C13H15O+ 187.1117 -1.72
  188.1068 1 C12H14NO+ 188.107 -1.12
  188.156 1 C14H20+ 188.156 0.52
  189.1386 1 C12H17N2+ 189.1386 -0.29
  198.0916 1 C13H12NO+ 198.0913 1.06
  200.1435 1 C14H18N+ 200.1434 0.62
  202.0861 1 C12H12NO2+ 202.0863 -0.82
  202.1226 1 C13H16NO+ 202.1226 -0.4
  215.0817 1 C12H11N2O2+ 215.0815 1.14
  215.1066 1 C14H15O2+ 215.1067 -0.17
  216.0891 1 C12H12N2O2+ 216.0893 -0.83
  217.1326 1 C13H17N2O+ 217.1335 -4.47
  217.1693 1 C14H21N2+ 217.1699 -2.92
  229.097 1 C13H13N2O2+ 229.0972 -0.54
  230.1043 1 C13H14N2O2+ 230.105 -2.86
  233.165 1 C14H21N2O+ 233.1648 0.47
  244.1204 1 C14H16N2O2+ 244.1206 -1.1
  260.1159 1 C14H16N2O3+ 260.1155 1.37
  261.1229 1 C14H17N2O3+ 261.1234 -1.64
  261.1958 1 C16H25N2O+ 261.1961 -1.22
  271.144 1 C16H19N2O2+ 271.1441 -0.35
  273.1228 1 C15H17N2O3+ 273.1234 -2.01
  285.1589 1 C17H21N2O2+ 285.1598 -3
  287.1382 1 C16H19N2O3+ 287.139 -2.75
  288.1464 1 C16H20N2O3+ 288.1468 -1.4
  289.1544 1 C16H21N2O3+ 289.1547 -0.96
  317.1859 1 C18H25N2O3+ 317.186 -0.38
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  57.0698 95648.8 999
  71.0603 19737.1 206
  85.0395 4753.7 49
  91.0541 7221.8 75
  93.0699 4487.1 46
  101.0709 26028.7 271
  102.0787 8584.2 89
  105.0698 22638.6 236
  117.0699 10472 109
  119.0855 23783.4 248
  128.0616 3061.9 31
  129.0699 11444.6 119
  130.0653 2624.7 27
  130.0775 6424.2 67
  131.0728 4617.6 48
  131.0855 83293.2 869
  132.057 4223.5 44
  132.0805 3423 35
  132.0933 2388.2 24
  133.1012 41058.8 428
  139.05 3052 31
  142.0778 3686.5 38
  143.073 3210.1 33
  143.0856 5928.1 61
  144.0807 6922.3 72
  144.0935 2954.5 30
  145.0647 9289.4 97
  145.0885 16183.5 169
  145.1011 8345.7 87
  146.06 14053.6 146
  146.0964 28494 297
  147.0801 5173.2 54
  147.1166 8183.1 85
  148.1115 2935.9 30
  156.0807 7213.4 75
  157.0886 7305.2 76
  157.1013 6823.1 71
  158.0726 7532.7 78
  158.0965 7396.1 77
  159.0803 22169.3 231
  159.1045 5163.9 53
  159.1169 35333.3 369
  160.0758 6868.9 71
  160.0882 38501.2 402
  160.112 5147.5 53
  160.1247 3386.7 35
  161.096 6876.2 71
  161.107 3582.6 37
  161.1324 10964.2 114
  169.1016 3748.4 39
  170.0962 2662.9 27
  171.0762 2991.6 31
  171.1035 4177.1 43
  172.0635 4058.8 42
  172.0763 3748.6 39
  172.1123 8061.6 84
  173.0832 4474.7 46
  173.0959 3092.4 32
  173.1328 4560 47
  174.0548 4603.1 48
  174.0912 64584.2 674
  174.1276 20775.9 216
  175.1115 9893.6 103
  185.0705 3310.7 34
  186.0676 7498.8 78
  186.0917 3591.6 37
  187.0753 17911.2 187
  187.1114 10934.7 114
  188.1068 15803.4 165
  188.156 4097.7 42
  189.1386 22234 232
  198.0916 5402.7 56
  200.1435 2676.6 27
  202.0861 5701.9 59
  202.1226 19124.2 199
  215.0817 2995.8 31
  215.1066 4246 44
  216.0891 11140.2 116
  217.1326 4161 43
  217.1693 5475.7 57
  229.097 15386.4 160
  230.1043 5952.2 62
  233.165 13331.6 139
  244.1204 13568.1 141
  260.1159 3355.8 35
  261.1229 11932.6 124
  261.1958 3001.8 31
  271.144 27212.3 284
  273.1228 12654.8 132
  285.1589 6267.7 65
  287.1382 6883.5 71
  288.1464 15982 166
  289.1544 63603.5 664
  317.1859 43237.6 451
