ACCESSION: EA070407
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; 90%; 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 90 % (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 -0.12
  71.0604 1 C3H7N2+ 71.0604 0.5
  85.0395 1 C3H5N2O+ 85.0396 -1.52
  91.0543 1 C7H7+ 91.0542 1.35
  93.0698 1 C7H9+ 93.0699 -0.61
  101.071 1 C4H9N2O+ 101.0709 0.8
  103.0542 1 C8H7+ 103.0542 -0.65
  105.07 1 C8H9+ 105.0699 0.98
  115.0543 1 C9H7+ 115.0542 0.99
  116.0622 1 C9H8+ 116.0621 0.85
  117.0699 1 C9H9+ 117.0699 0.28
  118.0652 1 C8H8N+ 118.0651 0.88
  119.0856 1 C9H11+ 119.0855 0.78
  128.0621 1 C10H8+ 128.0621 0.3
  129.0701 1 C10H9+ 129.0699 1.5
  130.0652 1 C9H8N+ 130.0651 0.26
  130.0778 1 C10H10+ 130.0777 0.6
  131.073 1 C9H9N+ 131.073 0.3
  131.0856 1 C10H11+ 131.0855 0.71
  132.0567 1 C9H8O+ 132.057 -1.79
  132.0813 1 C9H10N+ 132.0808 3.67
  133.1012 1 C10H13+ 133.1012 0.17
  139.0507 1 C6H7N2O2+ 139.0502 3.42
  141.0697 1 C11H9+ 141.0699 -1.18
  142.0657 1 C10H8N+ 142.0651 3.9
  142.078 1 C11H10+ 142.0777 2.1
  143.073 1 C10H9N+ 143.073 0.27
  143.0856 1 C11H11+ 143.0855 0.51
  144.081 1 C10H10N+ 144.0808 1.49
  144.0933 1 C11H12+ 144.0934 -0.08
  145.065 1 C10H9O+ 145.0648 1.16
  145.0888 1 C10H11N+ 145.0886 1.51
  145.1015 1 C11H13+ 145.1012 2.43
  146.0599 1 C9H8NO+ 146.06 -0.76
  146.0967 1 C10H12N+ 146.0964 2.15
  147.0805 1 C10H11O+ 147.0804 0.26
  147.1168 1 C11H15+ 147.1168 -0.25
  155.0863 1 C12H11+ 155.0855 4.66
  156.0806 1 C11H10N+ 156.0808 -1.32
  157.0881 1 C11H11N+ 157.0886 -3.12
  157.1013 1 C12H13+ 157.1012 0.66
  158.0734 1 C11H10O+ 158.0726 4.96
  158.0962 1 C11H12N+ 158.0964 -1.3
  159.0679 1 C10H9NO+ 159.0679 0.34
  159.0806 1 C11H11O+ 159.0804 1.25
  159.1045 1 C11H13N+ 159.1043 1.38
  159.1169 1 C12H15+ 159.1168 0.46
  160.0752 1 C10H10NO+ 160.0757 -3.19
  160.0885 1 C11H12O+ 160.0883 1.27
  160.1113 1 C11H14N+ 160.1121 -4.66
  170.096 1 C12H12N+ 170.0964 -2.56
  172.0627 1 C10H8N2O+ 172.0631 -2.29
  172.0765 1 C11H10NO+ 172.0757 4.71
  172.1118 1 C12H14N+ 172.1121 -1.66
  174.0914 1 C11H12NO+ 174.0913 0.46
  185.0707 1 C11H9N2O+ 185.0709 -1.51
  186.0548 1 C11H8NO2+ 186.055 -0.67
  187.0755 1 C12H11O2+ 187.0754 0.98
  187.1111 1 C13H15O+ 187.1117 -3.32
  188.1071 1 C12H14NO+ 188.107 0.64
  189.1394 1 C12H17N2+ 189.1386 4.2
  198.091 1 C13H12NO+ 198.0913 -1.62
  229.0969 1 C13H13N2O2+ 229.0972 -0.98
  271.1445 1 C16H19N2O2+ 271.1441 1.31
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  57.0699 116300 489
  71.0604 40474.1 170
  85.0395 17081.3 71
  91.0543 54507.8 229
  93.0698 21404.8 90
  101.071 22172.5 93
  103.0542 7878 33
  105.07 67450.5 283
  115.0543 19882.3 83
  116.0622 17485.4 73
  117.0699 59073.9 248
  118.0652 14812.7 62
  119.0856 60346.4 253
  128.0621 17946 75
  129.0701 61181.3 257
  130.0652 18092.8 76
  130.0778 33037.5 139
  131.073 36335 152
  131.0856 237409.7 999
  132.0567 16941.5 71
  132.0813 8767 36
  133.1012 55885.8 235
  139.0507 5480.1 23
  141.0697 11471 48
  142.0657 11204.4 47
  142.078 13221 55
  143.073 14195.6 59
  143.0856 19443.9 81
  144.081 28729.2 120
  144.0933 12459.1 52
  145.065 40120.4 168
  145.0888 24055 101
  145.1015 30134.7 126
  146.0599 30537 128
  146.0967 75364.1 317
  147.0805 10135.5 42
  147.1168 8592.5 36
  155.0863 5344.3 22
  156.0806 27121.6 114
  157.0881 13437.3 56
  157.1013 9521.9 40
  158.0734 23192.9 97
  158.0962 19306.3 81
  159.0679 14603.7 61
  159.0806 58047.7 244
  159.1045 10592.9 44
  159.1169 35674.3 150
  160.0752 20362.7 85
  160.0885 46901.4 197
  160.1113 7376.7 31
  170.096 18827.7 79
  172.0627 5843.3 24
  172.0765 10176.2 42
  172.1118 11124.1 46
  174.0914 61286.9 257
  185.0707 18106.6 76
  186.0548 8134.8 34
  187.0755 22248.7 93
  187.1111 6076.8 25
  188.1071 23798.8 100
  189.1394 6821.5 28
  198.091 13562.9 57
  229.0969 12815.5 53
  271.1445 21093.5 88
