ACCESSION: MSBNK-Athens_Univ-AU261205
RECORD_TITLE: Chloroxuron; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2612

CH$NAME: Chloroxuron
CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅ClN₂O₂
CH$EXACT_MASS: 290.0822054
CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
CH$LINK: CAS 1982-47-4
CH$LINK: PUBCHEM CID:16115
CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15299
CH$LINK: COMPTOX DTXSID7040287

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.024 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 291.0895
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-06vi-0900000000-7fd5c039393c8931ebe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.999 C6H4Cl+ 1 110.9996 -5.2
  115.0535 C9H7+ 2 115.0542 -6.36
  118.0642 C8H8N+ 2 118.0651 -7.76
  119.036 C7H5NO+ 2 119.0366 -5.08
  119.068 C7[13]CH8N+ 1 119.069 -8.22
  120.0791 C2H15ClNO2+ 2 120.0786 4.61
  126.0441 C4H11ClO2+ 3 126.0442 -1.16
  126.9931 C6H4ClO+ 1 126.9945 -11.47
  127.0531 C4H12ClO2+ 3 127.052 8.05
  128.061 C10H8+ 3 128.0621 -8.33
  129.0102 C6H6ClO+ 2 129.0102 0.61
  129.0645 C9[13]CH8+ 1 129.066 -11.33
  130.0663 C9H8N+ 1 130.0651 8.83
  131.0487 C9H7O+ 2 131.0491 -3.16
  132.043 C8H6NO+ 2 132.0444 -10.75
  139.004 C9HNO+ 2 139.0053 -8.75
  139.0531 C5H12ClO2+ 3 139.052 7.57
  140.0595 C5H13ClO2+ 3 140.0599 -2.69
  145.0633 C10H9O+ 2 145.0648 -10.12
  146.0668 C9[13]CH9O+ 1 146.0687 -12.92
  149.0138 C9H6Cl+ 3 149.0153 -9.91
  150.0205 C10H2N2+ 3 150.0212 -5.26
  151.0112 C9H6[37]Cl+ 1 151.0129 -11.23
  151.9997 C9N2O+ 2 152.0005 -5.49
  153.0543 C5H12ClNO2+ 2 153.0551 -5.45
  154.0635 C5H13ClNO2+ 2 154.0629 3.42
  155.0587 C4H12ClN2O2+ 3 155.0582 3.57
  155.07 C5H14ClNO2+ 2 155.0708 -5.15
  156.0598 C5H13[37]ClNO2+ 1 156.0605 -4.55
  162.0206 C11H2N2+ 3 162.0212 -4.29
  163.0292 C10H8Cl+ 3 163.0309 -10.63
  164.032 C9[13]CH8Cl+ 1 164.0348 -16.86
  165.0265 C10H8[37]Cl+ 1 165.0285 -12.09
  166.0292 C8H7ClN2+ 2 166.0292 -0.29
  168.0552 C12H8O+ 2 168.057 -10.31
  169.0597 C11[13]CH8O+ 1 169.0609 -6.77
  170.0596 C11H8NO+ 2 170.06 -2.71
  173.0141 C12HN2+ 3 173.0134 3.95
  175.0297 C11H8Cl+ 3 175.0309 -7.06
  176.0304 C10[13]CH8Cl+ 1 176.0348 -24.83
  177.0262 C11H8[37]Cl+ 1 177.0285 -12.99
  178.0186 C10H7ClO+ 2 178.018 3.54
  182.0585 C12H8NO+ 2 182.06 -8.73
  183.0659 C12H9NO+ 2 183.0679 -10.72
  184.0694 C11[13]CH9NO+ 1 184.0718 -12.77
  189.0202 C13H3NO+ 2 189.0209 -3.52
  190.0403 C11H9ClN+ 2 190.0418 -7.73
  191.0248 C11H8ClO+ 2 191.0258 -5.48
  191.0421 C10[13]CH9ClN+ 1 191.0457 -19.04
  192.0375 C11H9[37]ClN+ 1 192.0394 -9.69
  193.0214 C11H8[37]ClO+ 1 193.0234 -10.53
  211.0615 C13H9NO2+ 2 211.0628 -5.99
  217.028 C15H5O2+ 2 217.0284 -1.72
  218.0359 C12H9ClNO+ 2 218.0367 -3.77
  219.039 C11[13]CH9ClNO+ 1 219.0406 -7.19
  220.032 C12H9[37]ClNO+ 1 220.0343 -10.75
  221.0364 C12H10ClO2+ 2 221.0364 -0.08
  258.0543 C14H11ClN2O+ 1 258.0554 -4.46
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  110.999 1392 35
  115.0535 752 19
  118.0642 4696 119
  119.036 332 8
  119.068 584 14
  120.0791 788 20
  126.0441 848 21
  126.9931 656 16
  127.0531 7276 184
  128.061 39292 999
  129.0102 332 8
  129.0645 5068 128
  130.0663 584 14
  131.0487 308 7
  132.043 1328 33
  139.004 568 14
  139.0531 3148 80
  140.0595 1852 47
  145.0633 10300 261
  146.0668 1420 36
  149.0138 4572 116
  150.0205 756 19
  151.0112 1256 31
  151.9997 1316 33
  153.0543 652 16
  154.0635 11184 284
  155.0587 16852 428
  155.07 10816 274
  156.0598 2328 59
  162.0206 720 18
  163.0292 29092 739
  164.032 3152 80
  165.0265 6272 159
  166.0292 620 15
  168.0552 7168 182
  169.0597 856 21
  170.0596 332 8
  173.0141 476 12
  175.0297 1508 38
  176.0304 312 7
  177.0262 688 17
  178.0186 464 11
  182.0585 2916 74
  183.0659 8400 213
  184.0694 1116 28
  189.0202 336 8
  190.0403 6664 169
  191.0248 1572 39
  191.0421 1152 29
  192.0375 2176 55
  193.0214 476 12
  211.0615 308 7
  217.028 352 8
  218.0359 13100 333
  219.039 2268 57
  220.032 4840 123
  221.0364 460 11
  258.0543 308 7
//