ACCESSION: MSBNK-Eawag-EQ309902
RECORD_TITLE: Oryzalin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3099
CH$NAME: Oryzalin
CH$NAME: 4-(dipropylamino)-3,5-dinitro-benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18N4O6S
CH$EXACT_MASS: 346.09471
CH$SMILES: [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(=O)(=O)N
CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
CH$LINK: CAS
19044-88-3
CH$LINK: PUBCHEM
CID:29393
CH$LINK: INCHIKEY
UNAHYJYOSSSJHH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27326
CH$LINK: COMPTOX
DTXSID8024238
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 347.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 347.102
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000j-0091000000-c87a1e70942e33ac7bb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0184 C3H2N+ 1 52.0182 4.32
53.0024 C3HO+ 1 53.0022 4.13
56.0132 C2H2NO+ 1 56.0131 1.25
57.0335 C3H5O+ 1 57.0335 0.68
63.9853 H2NOS+ 1 63.9852 2.8
65.026 C4H3N+ 1 65.026 0.76
67.0418 C4H5N+ 1 67.0417 2.53
79.0293 C4H3N2+ 1 79.0291 2.98
84.0443 C4H6NO+ 1 84.0444 -0.72
92.0371 C5H4N2+ 1 92.0369 1.96
93.0209 C5H3NO+ 1 93.0209 0.27
93.0448 C5H5N2+ 1 93.0447 0.92
95.0241 C4H3N2O+ 1 95.024 1.06
105.0449 C6H5N2+ 1 105.0447 1.29
105.0572 C7H7N+ 1 105.0573 -0.96
108.032 C5H4N2O+ 1 108.0318 1.44
109.0159 C5H3NO2+ 1 109.0158 0.74
109.0395 C5H5N2O+ 1 109.0396 -1
110.0473 C5H6N2O+ 1 110.0475 -1.86
117.0573 C8H7N+ 1 117.0573 -0.26
118.0524 C7H6N2+ 1 118.0525 -0.93
120.0806 C8H10N+ 2 120.0808 -1.38
121.0395 C6H5N2O+ 1 121.0396 -0.98
123.0192 C5H3N2O2+ 1 123.0189 2.16
131.0605 C8H7N2+ 2 131.0604 0.8
131.0725 C9H9N+ 2 131.073 -3.21
132.0318 C7H4N2O+ 1 132.0318 0.2
132.0808 C9H10N+ 2 132.0808 -0.12
133.0397 C7H5N2O+ 2 133.0396 0.76
133.0524 C8H7NO+ 1 133.0522 1.09
134.0476 C7H6N2O+ 2 134.0475 0.79
135.0189 C6H3N2O2+ 1 135.0189 -0.03
135.0429 C6H5N3O+ 2 135.0427 1.46
136.0267 C6H4N2O2+ 1 136.0267 -0.21
143.0601 C9H7N2+ 2 143.0604 -1.64
145.0397 C8H5N2O+ 3 145.0396 0.14
148.0506 C7H6N3O+ 2 148.0505 0.48
148.0756 C9H10NO+ 2 148.0757 -0.27
149.0344 C7H5N2O2+ 1 149.0346 -1.17
149.0584 C7H7N3O+ 2 149.0584 0.05
150.0298 C6H4N3O2+ 2 150.0298 0.18
151.0377 C6H5N3O2+ 2 151.0376 0.15
152.0215 C6H4N2O3+ 1 152.0216 -0.68
153.0297 C6H5N2O3+ 1 153.0295 1.45
159.0553 C9H7N2O+ 3 159.0553 0.07
160.0632 C9H8N2O+ 3 160.0631 0.79
161.0708 C9H9N2O+ 3 161.0709 -0.68
163.0503 C8H7N2O2+ 3 163.0502 0.34
165.0167 C6H3N3O3+ 1 165.0169 -0.98
165.0294 C7H5N2O3+ 2 165.0295 -0.48
167.0452 C7H7N2O3+ 1 167.0451 0.61
167.0563 C6H7N4O2+ 2 167.0564 -0.25
171.0217 C6H7N2O2S+ 1 171.0223 -3.13
176.0817 C9H10N3O+ 2 176.0818 -0.56
177.0659 C9H9N2O2+ 3 177.0659 0.09
178.0247 C7H4N3O3+ 2 178.0247 -0.1
178.0738 C9H10N2O2+ 3 178.0737 0.9
179.0327 C7H5N3O3+ 2 179.0325 0.66
180.0405 C7H6N3O3+ 2 180.0404 0.74
182.0199 C6H4N3O4+ 1 182.0196 1.42
184.0356 C6H6N3O4+ 1 184.0353 1.46
190.0614 C9H8N3O2+ 2 190.0611 1.3
194.9857 C7H3N2O3S+ 1 194.9859 -0.92
196.0353 C7H6N3O4+ 1 196.0353 0.19
197.0017 C7H5N2O3S+ 1 197.0015 0.92
197.0253 C7H7N3O2S+ 1 197.0253 -0.2
198.0145 C6H4N3O5+ 1 198.0145 -0.34
201.0204 C6H7N3O3S+ 2 201.0203 0.43
206.0311 CH10N4O6S+ 1 206.0316 -2.17
207.0643 C9H9N3O3+ 3 207.0638 2.16
213.0203 C7H7N3O3S+ 1 213.0203 0.08
214.0156 C6H6N4O3S+ 1 214.0155 0.27
217.0152 C6H7N3O4S+ 2 217.0152 0.1
224.0666 C9H10N3O4+ 1 224.0666 -0.14
225.0566 C9H11N3O2S+ 1 225.0566 -0.17
227.0228 C7H7N4O3S+ 1 227.0233 -2.19
227.9706 C6H2N3O5S+ 1 227.971 -1.57
228.0075 C7H6N3O4S+ 1 228.0074 0.56
230.0113 C8H8NO5S+ 2 230.0118 -2.22
230.0228 C7H8N3O4S+ 1 230.023 -0.84
231.0183 C6H7N4O4S+ 1 231.0183 0.42
232.0023 C6H6N3O5S+ 2 232.0023 0.01
240.0615 C9H10N3O5+ 1 240.0615 0.18
241.0516 C9H11N3O3S+ 1 241.0516 0.11
241.9868 C7H4N3O5S+ 2 241.9866 0.79
242.0106 C7H6N4O4S+ 2 242.0104 0.63
243.0183 C7H7N4O4S+ 1 243.0183 0.36
244.9975 C6H5N4O5S+ 1 244.9975 -0.19
245.9816 C6H4N3O6S+ 1 245.9815 0.19
247.0132 C6H7N4O5S+ 1 247.0132 0.13
255.0181 C8H7N4O4S+ 1 255.0183 -0.44
256.0387 C9H10N3O4S+ 2 256.0387 0.26
259.0133 C7H7N4O5S+ 2 259.0132 0.36
263.0081 C6H7N4O6S+ 1 263.0081 0.15
269.034 C9H9N4O4S+ 2 269.0339 0.36
270.0418 C9H10N4O4S+ 2 270.0417 0.31
271.0496 C9H11N4O4S+ 2 271.0496 0.25
277.0242 C7H9N4O6S+ 1 277.0237 1.55
287.0446 C9H11N4O5S+ 2 287.0445 0.43
288.0285 C9H10N3O6S+ 1 288.0285 0.06
301.0602 C10H13N4O5S+ 2 301.0601 0.31
305.055 C9H13N4O6S+ 1 305.055 -0.14
313.0963 C12H17N4O4S+ 1 313.0965 -0.58
347.1019 C12H19N4O6S+ 1 347.102 -0.24
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
52.0184 132667 1
53.0024 473258.1 5
56.0132 2175510.7 26
57.0335 1487009 18
63.9853 101473.6 1
65.026 165886.9 2
67.0418 92562.6 1
79.0293 154818.8 1
84.0443 1038106.6 12
92.0371 429123.9 5
93.0209 409327.9 5
93.0448 184536.9 2
95.0241 130871.1 1
105.0449 436312.8 5
105.0572 135993.4 1
108.032 129431.4 1
109.0159 183156.2 2
109.0395 97113.3 1
110.0473 104492.5 1
117.0573 823691.2 10
118.0524 147554.6 1
120.0806 154905.7 1
121.0395 130726.6 1
123.0192 118010.3 1
131.0605 162792.9 2
131.0725 123058.8 1
132.0318 1170572 14
132.0808 402341.2 4
133.0397 472595.2 5
133.0524 538953.5 6
134.0476 691088 8
135.0189 228509.1 2
135.0429 112664.1 1
136.0267 229994 2
143.0601 137074.3 1
145.0397 2648086 32
148.0506 201606.9 2
148.0756 394246.7 4
149.0344 439061.3 5
149.0584 151171.9 1
150.0298 605760 7
151.0377 118428.4 1
152.0215 146175.6 1
153.0297 393888.8 4
159.0553 278288.2 3
160.0632 111038.3 1
161.0708 726975.4 9
163.0503 279485.3 3
165.0167 111723.7 1
165.0294 210309.8 2
167.0452 501624 6
167.0563 224989.9 2
171.0217 140276.3 1
176.0817 142814.7 1
177.0659 1460236.4 18
178.0247 579614.9 7
178.0738 948904.4 11
179.0327 399424.6 4
180.0405 914245.2 11
182.0199 397086.3 4
184.0356 1111042.3 13
190.0614 147355.9 1
194.9857 126101.1 1
196.0353 865228.6 10
197.0017 196879.8 2
197.0253 135380.7 1
198.0145 4624469.3 57
201.0204 876489.2 10
206.0311 1578399.6 19
207.0643 463678.5 5
213.0203 6031747.5 74
214.0156 153333.2 1
217.0152 2168708.8 26
224.0666 3588224.1 44
225.0566 1497250.1 18
227.0228 109645.2 1
227.9706 192779.2 2
228.0075 3279285.4 40
230.0113 202547 2
230.0228 199635.8 2
231.0183 4743476.5 58
232.0023 1429045.6 17
240.0615 21388422.2 265
241.0516 3195775.9 39
241.9868 581295.4 7
242.0106 2252215.5 27
243.0183 17708582.4 219
244.9975 1760804.6 21
245.9816 25677718.3 318
247.0132 29744251.4 369
255.0181 203964.5 2
256.0387 2166405.2 26
259.0133 20341184.6 252
263.0081 28824476.7 357
269.034 1320792.9 16
270.0418 2479523.5 30
271.0496 2981513 37
277.0242 397814 4
287.0446 9583419.6 118
288.0285 80499158.5 999
301.0602 10326826.4 128
305.055 18213968.6 226
313.0963 2305426.2 28
347.1019 6866800.5 85
//
