ACCESSION: MSBNK-Eawag-EA070412
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ac0-1920000000-5908fad46bb7e3d74a45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.17
71.0603 C3H7N2+ 1 71.0604 -0.91
85.0395 C3H5N2O+ 1 85.0396 -1.52
91.0541 C7H7+ 1 91.0542 -1.28
93.0699 C7H9+ 1 93.0699 0.14
101.0709 C4H9N2O+ 1 101.0709 -0.39
102.0787 C4H10N2O+ 1 102.0788 -0.24
105.0698 C8H9+ 1 105.0699 -0.92
117.0699 C9H9+ 1 117.0699 -0.14
119.0855 C9H11+ 1 119.0855 -0.56
128.0616 C10H8+ 1 128.0621 -3.14
129.0699 C10H9+ 1 129.0699 -0.05
130.0653 C9H8N+ 1 130.0651 1.49
130.0775 C10H10+ 1 130.0777 -1.47
131.0728 C9H9N+ 1 131.073 -1.53
131.0855 C10H11+ 1 131.0855 -0.28
132.057 C9H8O+ 1 132.057 0.03
132.0805 C9H10N+ 1 132.0808 -2.47
132.0933 C10H12+ 1 132.0934 -0.24
133.1012 C10H13+ 1 133.1012 -0.13
139.05 C6H7N2O2+ 1 139.0502 -1.61
142.0778 C11H10+ 1 142.0777 0.76
143.073 C10H9N+ 1 143.073 0.34
143.0856 C11H11+ 1 143.0855 0.86
144.0807 C10H10N+ 1 144.0808 -0.8
144.0935 C11H12+ 1 144.0934 1.31
145.0647 C10H9O+ 1 145.0648 -0.56
145.0885 C10H11N+ 1 145.0886 -0.69
145.1011 C11H13+ 1 145.1012 -0.32
146.06 C9H8NO+ 1 146.06 0.07
146.0964 C10H12N+ 1 146.0964 -0.52
147.0801 C10H11O+ 1 147.0804 -2.32
147.1166 C11H15+ 1 147.1168 -1.47
148.1115 C10H14N+ 1 148.1121 -4.16
156.0807 C11H10N+ 1 156.0808 -0.16
157.0886 C11H11N+ 1 157.0886 -0.07
157.1013 C12H13+ 1 157.1012 0.91
158.0726 C11H10O+ 1 158.0726 -0.1
158.0965 C11H12N+ 1 158.0964 0.15
159.0803 C11H11O+ 1 159.0804 -0.83
159.1045 C11H13N+ 1 159.1043 1.5
159.1169 C12H15+ 1 159.1168 0.21
160.0758 C10H10NO+ 1 160.0757 0.68
160.0882 C11H12O+ 1 160.0883 -0.1
160.112 C11H14N+ 1 160.1121 -0.29
160.1247 C12H16+ 1 160.1247 0.43
161.096 C11H13O+ 1 161.0961 -0.75
161.107 C10H13N2+ 1 161.1073 -2.14
161.1324 C12H17+ 1 161.1325 -0.54
169.1016 C13H13+ 1 169.1012 2.74
170.0962 C12H12N+ 1 170.0964 -1.03
171.0762 C7H11N2O3+ 1 171.0764 -1.22
171.1035 C12H13N+ 1 171.1043 -4.56
172.0635 C10H8N2O+ 1 172.0631 2.36
172.0763 C11H10NO+ 1 172.0757 3.37
172.1123 C12H14N+ 1 172.1121 1.24
173.0832 C11H11NO+ 1 173.0835 -1.65
173.0959 C12H13O+ 1 173.0961 -0.93
173.1328 C13H17+ 1 173.1325 1.69
174.0548 C10H8NO2+ 1 174.055 -0.83
174.0912 C11H12NO+ 1 174.0913 -0.75
174.1276 C12H16N+ 1 174.1277 -0.95
175.1115 C12H15O+ 1 175.1117 -1.15
185.0705 C11H9N2O+ 1 185.0709 -2.59
186.0676 C12H10O2+ 1 186.0675 0.48
186.0917 C12H12NO+ 1 186.0913 2.2
187.0753 C12H11O2+ 1 187.0754 -0.3
187.1114 C13H15O+ 1 187.1117 -1.72
188.1068 C12H14NO+ 1 188.107 -1.12
188.156 C14H20+ 1 188.156 0.52
189.1386 C12H17N2+ 1 189.1386 -0.29
198.0916 C13H12NO+ 1 198.0913 1.06
200.1435 C14H18N+ 1 200.1434 0.62
202.0861 C12H12NO2+ 1 202.0863 -0.82
202.1226 C13H16NO+ 1 202.1226 -0.4
215.0817 C12H11N2O2+ 1 215.0815 1.14
215.1066 C14H15O2+ 1 215.1067 -0.17
216.0891 C12H12N2O2+ 1 216.0893 -0.83
217.1326 C13H17N2O+ 1 217.1335 -4.47
217.1693 C14H21N2+ 1 217.1699 -2.92
229.097 C13H13N2O2+ 1 229.0972 -0.54
230.1043 C13H14N2O2+ 1 230.105 -2.86
233.165 C14H21N2O+ 1 233.1648 0.47
244.1204 C14H16N2O2+ 1 244.1206 -1.1
260.1159 C14H16N2O3+ 1 260.1155 1.37
261.1229 C14H17N2O3+ 1 261.1234 -1.64
261.1958 C16H25N2O+ 1 261.1961 -1.22
271.144 C16H19N2O2+ 1 271.1441 -0.35
273.1228 C15H17N2O3+ 1 273.1234 -2.01
285.1589 C17H21N2O2+ 1 285.1598 -3
287.1382 C16H19N2O3+ 1 287.139 -2.75
288.1464 C16H20N2O3+ 1 288.1468 -1.4
289.1544 C16H21N2O3+ 1 289.1547 -0.96
317.1859 C18H25N2O3+ 1 317.186 -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
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