ACCESSION: MSBNK-Eawag-EA070411
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-014i-1579000000-63ce2646b63247b8dc06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.47
71.0603 C3H7N2+ 1 71.0604 -0.91
101.0709 C4H9N2O+ 1 101.0709 0.11
102.0788 C4H10N2O+ 1 102.0788 0.45
105.0699 C8H9+ 1 105.0699 0.22
119.0855 C9H11+ 1 119.0855 -0.14
130.0647 C9H8N+ 1 130.0651 -3.04
131.0856 C10H11+ 1 131.0855 0.48
133.1012 C10H13+ 1 133.1012 0.25
143.0853 C11H11+ 1 143.0855 -1.65
145.0883 C10H11N+ 1 145.0886 -2.28
146.0967 C10H12N+ 1 146.0964 1.6
147.081 C10H11O+ 1 147.0804 3.87
147.117 C11H15+ 1 147.1168 1.24
156.081 C11H10N+ 1 156.0808 1.56
157.1012 C12H13+ 1 157.1012 0.47
158.0726 C11H10O+ 1 158.0726 0.15
159.0805 C11H11O+ 1 159.0804 0.31
159.1169 C12H15+ 1 159.1168 0.33
160.0757 C10H10NO+ 1 160.0757 0.37
160.0885 C11H12O+ 1 160.0883 1.65
160.1118 C11H14N+ 1 160.1121 -1.66
160.1247 C12H16+ 1 160.1247 0.18
161.0957 C11H13O+ 1 161.0961 -2.55
161.1326 C12H17+ 1 161.1325 0.45
169.1009 C13H13+ 1 169.1012 -1.58
171.0765 C7H11N2O3+ 1 171.0764 0.71
172.1124 C12H14N+ 1 172.1121 2.12
173.0836 C11H11NO+ 1 173.0835 0.26
174.0914 C11H12NO+ 1 174.0913 0.06
174.1278 C12H16N+ 1 174.1277 0.6
175.1114 C12H15O+ 1 175.1117 -2.01
183.0764 C8H11N2O3+ 1 183.0764 0.06
187.0754 C12H11O2+ 1 187.0754 0.02
187.112 C13H15O+ 1 187.1117 1.17
188.1072 C12H14NO+ 1 188.107 1.11
189.1387 C12H17N2+ 1 189.1386 0.56
200.1431 C14H18N+ 1 200.1434 -1.13
202.1227 C13H16NO+ 1 202.1226 0.1
215.1062 C14H15O2+ 1 215.1067 -1.89
216.0891 C12H12N2O2+ 1 216.0893 -0.87
217.1336 C13H17N2O+ 1 217.1335 0.37
217.1698 C14H21N2+ 1 217.1699 -0.53
229.0971 C13H13N2O2+ 1 229.0972 -0.41
230.1053 C13H14N2O2+ 1 230.105 1.52
233.1649 C14H21N2O+ 1 233.1648 0.34
244.1206 C14H16N2O2+ 1 244.1206 -0.24
244.1445 C14H18N3O+ 1 244.1444 0.42
261.1237 C14H17N2O3+ 1 261.1234 1.38
261.1963 C16H25N2O+ 1 261.1961 0.77
271.144 C16H19N2O2+ 1 271.1441 -0.57
273.123 C15H17N2O3+ 1 273.1234 -1.42
273.1608 C16H21N2O2+ 1 273.1598 3.72
285.1593 C17H21N2O2+ 1 285.1598 -1.73
288.1468 C16H20N2O3+ 1 288.1468 -0.01
289.1545 C16H21N2O3+ 1 289.1547 -0.48
317.1859 C18H25N2O3+ 1 317.186 -0.38
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
57.0699 109018.1 179
71.0603 15946.3 26
101.0709 38361.9 63
102.0788 9275.4 15
105.0699 6610.6 10
119.0855 6952.4 11
130.0647 2745.4 4
131.0856 23961.7 39
133.1012 24006.1 39
143.0853 2800.5 4
145.0883 5073.4 8
146.0967 7581.2 12
147.081 3438.4 5
147.117 11146.9 18
156.081 4080.5 6
157.1012 3317.6 5
158.0726 3875.6 6
159.0805 11079 18
159.1169 38722.1 63
160.0757 3509.7 5
160.0885 10836.4 17
160.1118 2794.4 4
160.1247 4151.3 6
161.0957 3739.2 6
161.1326 19868.1 32
169.1009 5856.1 9
171.0765 5523.9 9
172.1124 8499.1 14
173.0836 4239.2 6
174.0914 49693.6 82
174.1278 19881.9 32
175.1114 6093.7 10
183.0764 5403.7 8
187.0754 5755.7 9
187.112 14895.9 24
188.1072 12016 19
189.1387 17665.9 29
200.1431 6248.9 10
202.1227 28237.2 46
215.1062 9696.5 16
216.0891 9157.5 15
217.1336 5317.3 8
217.1698 11695.9 19
229.0971 12775 21
230.1053 4551.4 7
233.1649 17312.1 28
244.1206 42641.7 70
244.1445 5152.6 8
261.1237 10563.5 17
261.1963 12840.8 21
271.144 22702.2 37
273.123 5236.7 8
273.1608 7658.8 12
285.1593 6213.3 10
288.1468 59167.4 97
289.1545 224304.1 370
317.1859 605276.1 999
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