ACCESSION: MSBNK-Athens_Univ-AU254904
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2549

CH$NAME: Pendimethalin
CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₉N₃O₄
CH$EXACT_MASS: 281.1375561
CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: CAS 64719-41-1
CH$LINK: CHEBI 83569
CH$LINK: KEGG C11019
CH$LINK: PUBCHEM CID:38479
CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35265
CH$LINK: COMPTOX DTXSID7024245

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.840 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$FOCUSED_ION: BASE_PEAK 308.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
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$SPLASH: splash10-002b-0900000000-5a9db4324777e39a57eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0439 C7H5N2+ 2 117.0447 -7.31
  118.0526 C7H6N2+ 2 118.0525 0.44
  119.0591 C7H7N2+ 2 119.0604 -10.7
  119.072 C8H9N+ 2 119.073 -7.61
  120.0674 C7H8N2+ 2 120.0682 -6.3
  129.0427 C5H7NO3+ 2 129.042 4.94
  130.0504 C5H8NO3+ 2 130.0499 3.89
  131.0584 C5H9NO3+ 2 131.0577 5.53
  132.0542 C4H8N2O3+ 3 132.0529 9.73
  133.0375 C4H7NO4+ 2 133.037 4.15
  134.0951 C9H12N+ 3 134.0964 -9.6
  135.0542 C7H7N2O+ 2 135.0553 -7.85
  136.0377 C7H6NO2+ 2 136.0393 -11.65
  146.0949 C7H14O3+ 3 146.0937 7.86
  147.0534 C5H9NO4+ 2 147.0526 5.65
  148.0625 C8H8N2O+ 2 148.0631 -4.27
  149.023 C8H5O3+ 3 149.0233 -2.12
  149.06 C9H9O2+ 2 149.0597 1.9
  151.051 C7H7N2O2+ 2 151.0502 5.2
  160.0471 C5H8N2O4+ 2 160.0479 -4.84
  163.0483 C8H7N2O2+ 1 163.0502 -11.59
  164.0555 C8H8N2O2+ 1 164.058 -15.41
  165.0654 C8H9N2O2+ 1 165.0659 -2.53
  166.0673 C12H8N+ 1 166.0651 13.04
  176.0449 C8H6N3O2+ 2 176.0455 -2.98
  176.1408 C9H20O3+ 3 176.1407 0.68
  177.0518 C8H7N3O2+ 2 177.0533 -8.13
  178.06 C8H8N3O2+ 2 178.0611 -6.19
  179.0427 C8H7N2O3+ 1 179.0451 -13.51
  194.0546 C8H8N3O3+ 2 194.056 -7.12
  195.0618 C8H9N3O3+ 2 195.0638 -10.25
  225.04 C13H7NO3+ 1 225.042 -9.17
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  117.0439 344 102
  118.0526 332 99
  119.0591 1384 413
  119.072 320 95
  120.0674 388 115
  129.0427 504 150
  130.0504 396 118
  131.0584 1068 319
  132.0542 612 182
  133.0375 344 102
  134.0951 820 244
  135.0542 520 155
  136.0377 312 93
  146.0949 384 114
  147.0534 1484 443
  148.0625 3344 999
  149.023 848 253
  149.06 668 199
  151.051 304 90
  160.0471 436 130
  163.0483 1424 425
  164.0555 428 127
  165.0654 324 96
  166.0673 360 107
  176.0449 428 127
  176.1408 788 235
  177.0518 1540 460
  178.06 1840 549
  179.0427 332 99
  194.0546 1344 401
  195.0618 844 252
  225.04 360 107
//