ACCESSION: MSBNK-Eawag-EA070407
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-053r-1900000000-68348e2bdb397aff563c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.12
71.0604 C3H7N2+ 1 71.0604 0.5
85.0395 C3H5N2O+ 1 85.0396 -1.52
91.0543 C7H7+ 1 91.0542 1.35
93.0698 C7H9+ 1 93.0699 -0.61
101.071 C4H9N2O+ 1 101.0709 0.8
103.0542 C8H7+ 1 103.0542 -0.65
105.07 C8H9+ 1 105.0699 0.98
115.0543 C9H7+ 1 115.0542 0.99
116.0622 C9H8+ 1 116.0621 0.85
117.0699 C9H9+ 1 117.0699 0.28
118.0652 C8H8N+ 1 118.0651 0.88
119.0856 C9H11+ 1 119.0855 0.78
128.0621 C10H8+ 1 128.0621 0.3
129.0701 C10H9+ 1 129.0699 1.5
130.0652 C9H8N+ 1 130.0651 0.26
130.0778 C10H10+ 1 130.0777 0.6
131.073 C9H9N+ 1 131.073 0.3
131.0856 C10H11+ 1 131.0855 0.71
132.0567 C9H8O+ 1 132.057 -1.79
132.0813 C9H10N+ 1 132.0808 3.67
133.1012 C10H13+ 1 133.1012 0.17
139.0507 C6H7N2O2+ 1 139.0502 3.42
141.0697 C11H9+ 1 141.0699 -1.18
142.0657 C10H8N+ 1 142.0651 3.9
142.078 C11H10+ 1 142.0777 2.1
143.073 C10H9N+ 1 143.073 0.27
143.0856 C11H11+ 1 143.0855 0.51
144.081 C10H10N+ 1 144.0808 1.49
144.0933 C11H12+ 1 144.0934 -0.08
145.065 C10H9O+ 1 145.0648 1.16
145.0888 C10H11N+ 1 145.0886 1.51
145.1015 C11H13+ 1 145.1012 2.43
146.0599 C9H8NO+ 1 146.06 -0.76
146.0967 C10H12N+ 1 146.0964 2.15
147.0805 C10H11O+ 1 147.0804 0.26
147.1168 C11H15+ 1 147.1168 -0.25
155.0863 C12H11+ 1 155.0855 4.66
156.0806 C11H10N+ 1 156.0808 -1.32
157.0881 C11H11N+ 1 157.0886 -3.12
157.1013 C12H13+ 1 157.1012 0.66
158.0734 C11H10O+ 1 158.0726 4.96
158.0962 C11H12N+ 1 158.0964 -1.3
159.0679 C10H9NO+ 1 159.0679 0.34
159.0806 C11H11O+ 1 159.0804 1.25
159.1045 C11H13N+ 1 159.1043 1.38
159.1169 C12H15+ 1 159.1168 0.46
160.0752 C10H10NO+ 1 160.0757 -3.19
160.0885 C11H12O+ 1 160.0883 1.27
160.1113 C11H14N+ 1 160.1121 -4.66
170.096 C12H12N+ 1 170.0964 -2.56
172.0627 C10H8N2O+ 1 172.0631 -2.29
172.0765 C11H10NO+ 1 172.0757 4.71
172.1118 C12H14N+ 1 172.1121 -1.66
174.0914 C11H12NO+ 1 174.0913 0.46
185.0707 C11H9N2O+ 1 185.0709 -1.51
186.0548 C11H8NO2+ 1 186.055 -0.67
187.0755 C12H11O2+ 1 187.0754 0.98
187.1111 C13H15O+ 1 187.1117 -3.32
188.1071 C12H14NO+ 1 188.107 0.64
189.1394 C12H17N2+ 1 189.1386 4.2
198.091 C13H12NO+ 1 198.0913 -1.62
229.0969 C13H13N2O2+ 1 229.0972 -0.98
271.1445 C16H19N2O2+ 1 271.1441 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
//
