ACCESSION: MSBNK-Eawag-EA070413
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-053r-1900000000-8d6786d0cf4fb310a05f
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 -0.63
85.0396 C3H5N2O+ 1 85.0396 -0.46
91.0542 C7H7+ 1 91.0542 -0.4
93.0699 C7H9+ 1 93.0699 -0.29
101.0709 C4H9N2O+ 1 101.0709 0.01
102.0786 C4H10N2O+ 1 102.0788 -1.12
103.0541 C8H7+ 1 103.0542 -0.84
105.0698 C8H9+ 1 105.0699 -0.35
115.0542 C9H7+ 1 115.0542 0.2
116.0619 C9H8+ 1 116.0621 -1.22
117.0698 C9H9+ 1 117.0699 -0.4
118.0651 C8H8N+ 1 118.0651 -0.39
119.0855 C9H11+ 1 119.0855 -0.39
128.062 C10H8+ 1 128.0621 -0.56
129.0698 C10H9+ 1 129.0699 -0.52
130.065 C9H8N+ 1 130.0651 -0.89
130.0777 C10H10+ 1 130.0777 -0.24
131.0729 C9H9N+ 1 131.073 -0.46
131.0855 C10H11+ 1 131.0855 -0.43
132.0568 C9H8O+ 1 132.057 -0.88
132.0807 C9H10N+ 1 132.0808 -0.8
132.0933 C10H12+ 1 132.0934 -0.17
133.1011 C10H13+ 1 133.1012 -0.28
141.0697 C11H9+ 1 141.0699 -1.11
142.0652 C10H8N+ 1 142.0651 0.66
142.0776 C11H10+ 1 142.0777 -0.93
143.0727 C10H9N+ 1 143.073 -1.61
143.0854 C11H11+ 1 143.0855 -0.82
144.0807 C10H10N+ 1 144.0808 -0.32
144.0933 C11H12+ 1 144.0934 -0.36
145.0647 C10H9O+ 1 145.0648 -0.56
145.0886 C10H11N+ 1 145.0886 -0.01
145.1011 C11H13+ 1 145.1012 -0.18
146.06 C9H8NO+ 1 146.06 -0.55
146.0964 C10H12N+ 1 146.0964 -0.11
147.0803 C10H11O+ 1 147.0804 -0.83
147.1168 C11H15+ 1 147.1168 -0.18
148.112 C10H14N+ 1 148.1121 -0.71
155.0852 C12H11+ 1 155.0855 -2.3
156.0807 C11H10N+ 1 156.0808 -0.42
157.0886 C11H11N+ 1 157.0886 -0.07
157.1012 C12H13+ 1 157.1012 0.21
158.0598 C10H8NO+ 1 158.06 -1.27
158.0726 C11H10O+ 1 158.0726 -0.17
158.0964 C11H12N+ 1 158.0964 -0.1
159.0679 C10H9NO+ 1 159.0679 0.16
159.0804 C11H11O+ 1 159.0804 -0.39
159.1043 C11H13N+ 1 159.1043 0.12
159.1168 C12H15+ 1 159.1168 -0.23
160.0755 C10H10NO+ 1 160.0757 -1.19
160.0882 C11H12O+ 1 160.0883 -0.29
160.112 C11H14N+ 1 160.1121 -0.41
161.1074 C10H13N2+ 1 161.1073 0.53
161.1323 C12H17+ 1 161.1325 -0.91
170.0964 C12H12N+ 1 170.0964 -0.15
171.104 C12H13N+ 1 171.1043 -1.35
172.0631 C10H8N2O+ 1 172.0631 -0.08
172.0756 C11H10NO+ 1 172.0757 -0.41
172.1121 C12H14N+ 1 172.1121 0.02
173.0836 C11H11NO+ 1 173.0835 0.32
173.096 C12H13O+ 1 173.0961 -0.24
173.1325 C13H17+ 1 173.1325 0.36
174.0554 C10H8NO2+ 1 174.055 2.5
174.0913 C11H12NO+ 1 174.0913 -0.12
174.1277 C12H16N+ 1 174.1277 -0.38
185.0708 C11H9N2O+ 1 185.0709 -0.64
186.0548 C11H8NO2+ 1 186.055 -0.99
186.0675 C12H10O2+ 1 186.0675 -0.22
186.0914 C12H12NO+ 1 186.0913 0.21
187.0751 C12H11O2+ 1 187.0754 -1.21
187.1119 C13H15O+ 1 187.1117 0.85
188.1068 C12H14NO+ 1 188.107 -0.8
189.1384 C12H17N2+ 1 189.1386 -1.19
198.0911 C13H12NO+ 1 198.0913 -1.42
202.1228 C13H16NO+ 1 202.1226 0.89
215.0812 C12H11N2O2+ 1 215.0815 -1.55
216.0891 C12H12N2O2+ 1 216.0893 -1.06
229.0969 C13H13N2O2+ 1 229.0972 -0.89
244.1207 C14H16N2O2+ 1 244.1206 0.29
271.144 C16H19N2O2+ 1 271.1441 -0.2
289.1541 C16H21N2O3+ 1 289.1547 -2
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
57.0698 58985.7 595
71.0603 16639.6 167
85.0396 5366.4 54
91.0542 21273.8 214
93.0699 9960.7 100
101.0709 7003.7 70
102.0786 2654.5 26
103.0541 6469.1 65
105.0698 29452.5 297
115.0542 7609 76
116.0619 6953.8 70
117.0698 25962.1 262
118.0651 5610.6 56
119.0855 26186.6 264
128.062 7033.7 70
129.0698 22336.9 225
130.065 9137.2 92
130.0777 15327 154
131.0729 14503.4 146
131.0855 98990.2 999
132.0568 8029.3 81
132.0807 3045.7 30
132.0933 4413.9 44
133.1011 24417.1 246
141.0697 4632.3 46
142.0652 4259.7 42
142.0776 5115.4 51
143.0727 3541.2 35
143.0854 8014.8 80
144.0807 9991.8 100
144.0933 5274.7 53
145.0647 18141.1 183
145.0886 11252.7 113
145.1011 10210.1 103
146.06 16087.5 162
146.0964 27001.5 272
147.0803 6690.6 67
147.1168 2812 28
148.112 2044.3 20
155.0852 1963 19
156.0807 10204.3 102
157.0886 6984.7 70
157.1012 3603.5 36
158.0598 1869.5 18
158.0726 5610.7 56
158.0964 9721.3 98
159.0679 6939.4 70
159.0804 21677.1 218
159.1043 4837.1 48
159.1168 17112.9 172
160.0755 9109.2 91
160.0882 16338.8 164
160.112 4991.9 50
161.1074 2124.2 21
161.1323 2864.2 28
170.0964 4224 42
171.104 3122.9 31
172.0631 3289.7 33
172.0756 3970.5 40
172.1121 3794.9 38
173.0836 4847.4 48
173.096 4192.8 42
173.1325 2548.6 25
174.0554 2174.8 21
174.0913 24877.1 251
174.1277 6325.1 63
185.0708 9609.8 96
186.0548 4213.2 42
186.0675 3707.5 37
186.0914 4191.6 42
187.0751 8594.3 86
187.1119 2576.8 26
188.1068 7319 73
189.1384 2805.6 28
198.0911 6952.6 70
202.1228 3748.9 37
215.0812 2339.2 23
216.0891 1690.2 17
229.0969 7179.3 72
244.1207 2151.1 21
271.144 11066.1 111
289.1541 2628.6 26
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