ACCESSION: MSBNK-Eawag-EA070406
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ac9-1930000000-4e087143d80236afa93a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.29
71.0604 C3H7N2+ 1 71.0604 0.22
85.0396 C3H5N2O+ 1 85.0396 -0.81
91.0542 C7H7+ 1 91.0542 -0.29
101.0709 C4H9N2O+ 1 101.0709 -0.39
102.0787 C4H10N2O+ 1 102.0788 -0.14
105.0698 C8H9+ 1 105.0699 -0.44
117.0702 C9H9+ 1 117.0699 2.85
118.0646 C8H8N+ 1 118.0651 -4.11
119.0857 C9H11+ 1 119.0855 1.12
129.0701 C10H9+ 1 129.0699 1.73
130.0774 C10H10+ 1 130.0777 -2.24
131.0728 C9H9N+ 1 131.073 -1
131.0856 C10H11+ 1 131.0855 0.33
132.0568 C9H8O+ 1 132.057 -1.26
133.1012 C10H13+ 1 133.1012 0.47
139.05 C6H7N2O2+ 1 139.0502 -1.61
143.0855 C11H11+ 1 143.0855 -0.47
144.0813 C10H10N+ 1 144.0808 3.71
145.0654 C10H9O+ 1 145.0648 4.47
145.0888 C10H11N+ 1 145.0886 1.17
145.1012 C11H13+ 1 145.1012 0.37
146.0597 C9H8NO+ 1 146.06 -2.47
146.0965 C10H12N+ 1 146.0964 0.51
147.0802 C10H11O+ 1 147.0804 -1.98
147.1172 C11H15+ 1 147.1168 2.2
156.081 C11H10N+ 1 156.0808 1.37
157.0883 C11H11N+ 1 157.0886 -2.17
157.1012 C12H13+ 1 157.1012 0.47
158.0593 C10H8NO+ 1 158.06 -4.87
158.073 C11H10O+ 1 158.0726 2.62
158.0961 C11H12N+ 1 158.0964 -2.25
159.0805 C11H11O+ 1 159.0804 0.12
159.1168 C12H15+ 1 159.1168 -0.36
160.0882 C11H12O+ 1 160.0883 -0.66
160.1253 C12H16+ 1 160.1247 4.3
161.096 C11H13O+ 1 161.0961 -0.44
161.1326 C12H17+ 1 161.1325 0.83
169.1016 C13H13+ 1 169.1012 2.38
170.0956 C12H12N+ 1 170.0964 -4.91
172.0764 C11H10NO+ 1 172.0757 3.89
172.1121 C12H14N+ 1 172.1121 -0.03
173.0841 C11H11NO+ 1 173.0835 3.67
174.0914 C11H12NO+ 1 174.0913 0.06
174.1279 C12H16N+ 1 174.1277 0.77
175.1112 C12H15O+ 1 175.1117 -3.15
185.0716 C11H9N2O+ 1 185.0709 3.62
186.067 C12H10O2+ 1 186.0675 -3.01
187.0753 C12H11O2+ 1 187.0754 -0.3
187.1114 C13H15O+ 1 187.1117 -1.56
188.1072 C12H14NO+ 1 188.107 1.17
189.1385 C12H17N2+ 1 189.1386 -0.82
198.091 C13H12NO+ 1 198.0913 -1.67
202.0855 C12H12NO2+ 1 202.0863 -3.98
202.1216 C13H16NO+ 1 202.1226 -4.95
215.1056 C14H15O2+ 1 215.1067 -4.96
216.0896 C12H12N2O2+ 1 216.0893 1.12
229.0972 C13H13N2O2+ 1 229.0972 0.38
230.105 C13H14N2O2+ 1 230.105 -0.08
233.1642 C14H21N2O+ 1 233.1648 -2.74
244.1208 C14H16N2O2+ 1 244.1206 0.78
260.1154 C14H16N2O3+ 1 260.1155 -0.51
261.1246 C14H17N2O3+ 1 261.1234 4.71
261.1957 C16H25N2O+ 1 261.1961 -1.53
271.1437 C16H19N2O2+ 1 271.1441 -1.42
273.1224 C15H17N2O3+ 1 273.1234 -3.44
285.1584 C17H21N2O2+ 1 285.1598 -4.64
287.1387 C16H19N2O3+ 1 287.139 -0.97
288.1474 C16H20N2O3+ 1 288.1468 1.86
289.1547 C16H21N2O3+ 1 289.1547 0.25
317.1853 C18H25N2O3+ 1 317.186 -2.05
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
57.0699 209145.5 999
71.0604 42251.5 201
85.0396 6280.2 29
91.0542 15268.8 72
101.0709 56620.9 270
102.0787 18821.7 89
105.0698 52277.6 249
117.0702 18738.1 89
118.0646 5816.8 27
119.0857 46208.6 220
129.0701 25781.3 123
130.0774 12654.6 60
131.0728 13775.7 65
131.0856 167884.3 801
132.0568 10377.8 49
133.1012 81606.3 389
139.05 6383.4 30
143.0855 18323.4 87
144.0813 11738 56
145.0654 10623.6 50
145.0888 24202 115
145.1012 23892.9 114
146.0597 30620.4 146
146.0965 56295.7 268
147.0802 10515 50
147.1172 18368.9 87
156.081 25164.6 120
157.0883 13754.8 65
157.1012 19591 93
158.0593 5597.1 26
158.073 23780.5 113
158.0961 14175.3 67
159.0805 38783 185
159.1168 68623.7 327
160.0882 58432.9 279
160.1253 8339.4 39
161.096 12960.9 61
161.1326 19522.7 93
169.1016 11268.3 53
170.0956 6634 31
172.0764 10118.1 48
172.1121 20778.9 99
173.0841 15338.1 73
174.0914 136817.7 653
174.1279 40691.9 194
175.1112 11957.2 57
185.0716 9864.3 47
186.067 17330.5 82
187.0753 34378.9 164
187.1114 17561.9 83
188.1072 28950.1 138
189.1385 40525.3 193
198.091 15518.6 74
202.0855 8833.6 42
202.1216 35946.2 171
215.1056 12846 61
216.0896 27154.1 129
229.0972 37339.1 178
230.105 8695 41
233.1642 20622.9 98
244.1208 35455.6 169
260.1154 14139.2 67
261.1246 11619.3 55
261.1957 6636 31
271.1437 67876.6 324
273.1224 24915.5 119
285.1584 8314.8 39
287.1387 11888 56
288.1474 38354.7 183
289.1547 141408.9 675
317.1853 74910.5 357
//
