ACCESSION: MSBNK-Athens_Univ-AU233360
RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2333

CH$NAME: Oryzalin
CH$NAME: 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈N₄O₆S
CH$EXACT_MASS: 346.0947053
CH$SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O
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$LINK: CHEBI 73163
CH$LINK: KEGG C18877
CH$LINK: PUBCHEM CID:29393
CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27326
CH$LINK: COMPTOX DTXSID8024238

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.234 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 345.0866
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0095-0940000000-13a2128823b38a130a15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0245 C6H2N3- 4 116.0254 -7.58
  121.0405 C6H5N2O- 3 121.0407 -2.11
  129.0328 C7H3N3- 4 129.0332 -3.52
  131.049 C7H5N3- 5 131.0489 0.76
  132.0368 C4H8N2OS- 3 132.0363 3.68
  133.0298 C8H5O2- 5 133.0295 2.28
  133.04 C7H5N2O- 4 133.0407 -5.53
  144.0584 C10H8O- 5 144.0581 2.52
  145.0395 H9N4O3S- 5 145.0401 -4.02
  146.0321 C4H6N2O4- 1 146.0333 -7.99
  146.0435 C3H6N4O3- 4 146.0445 -6.93
  147.0428 C7H5N3O- 4 147.0438 -6.8
  148.0283 CH10NO5S- 5 148.0285 -1.77
  149.0319 C2H5N4O4- 3 149.0316 1.53
  157.0617 C6H9N2O3- 6 157.0619 -0.82
  159.0579 C3H13NO4S- 4 159.0571 4.97
  160.0613 C6H10NO4- 6 160.0615 -1.58
  161.0692 C6H11NO4- 6 161.0694 -1.19
  162.0309 C7H4N3O2- 5 162.0309 -0.25
  174.0687 C11H10O2- 6 174.0686 0.28
  175.0469 C4H7N4O4- 5 175.0473 -2.39
  182.0207 C6H4N3O4- 6 182.0207 -0.22
  186.0091 C12N3- 6 186.0098 -3.59
  187.0609 C8H11O5- 7 187.0612 -1.5
  192.028 C7H4N4O3- 7 192.0289 -4.77
  197.0027 C7H5N2O3S- 6 197.0026 0.37
  203.0547 C6H9N3O5- 8 203.0548 -0.18
  212.0118 C12H4O4- 7 212.0115 1.56
  222.0347 C9H8N3O2S- 5 222.0343 2.13
  223.0389 C12H5N3O2- 5 223.0387 0.65
  226.985 C11HNO5- 5 226.986 -4.5
  226.9978 C10HN3O4- 5 226.9973 2.42
  228.0074 C12H4O5- 6 228.0064 4.13
  241.0036 C7H5N4O4S- 5 241.0037 -0.54
  244.0009 C12H4O6- 6 244.0013 -1.88
  267.0189 C9H7N4O4S- 3 267.0193 -1.75
  268.0282 C11H10NO5S- 3 268.0285 -1.08
  272.9912 C12H5N2O4S- 4 272.9976 -23.3
  273.0031 C12H5N2O4S- 4 272.9976 20.21
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  116.0245 304 208
  121.0405 488 333
  129.0328 464 317
  131.049 320 218
  132.0368 308 210
  133.0298 304 208
  133.04 720 492
  144.0584 316 216
  145.0395 304 208
  146.0321 440 301
  146.0435 408 279
  147.0428 1460 999
  148.0283 376 257
  149.0319 512 350
  157.0617 320 218
  159.0579 340 232
  160.0613 520 355
  161.0692 452 309
  162.0309 388 265
  174.0687 864 591
  175.0469 328 224
  182.0207 308 210
  186.0091 464 317
  187.0609 332 227
  192.028 512 350
  197.0027 452 309
  203.0547 428 292
  212.0118 444 303
  222.0347 372 254
  223.0389 344 235
  226.985 452 309
  226.9978 392 268
  228.0074 680 465
  241.0036 536 366
  244.0009 444 303
  267.0189 388 265
  268.0282 380 260
  272.9912 332 227
  273.0031 424 290
//