ACCESSION: MSBNK-Athens_Univ-AU254903
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.831 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$FOCUSED_ION: BASE_PEAK 308.0038
MS$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$SPLASH: splash10-01r5-0920000000-a14580778dff0f809414
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0414 C4H7NO3+ 1 117.042 -5.3
  118.0517 C7H6N2+ 2 118.0525 -7.43
  119.0586 C4H9NO3+ 2 119.0577 7.23
  120.0445 C7H6NO+ 2 120.0444 1.09
  126.0541 C6H8NO2+ 1 126.055 -6.45
  129.045 C8H5N2+ 2 129.0447 1.84
  130.0519 C8H6N2+ 2 130.0525 -4.96
  131.0218 C4H5NO4+ 2 131.0213 3.7
  131.0464 C4H7N2O3+ 3 131.0451 9.87
  131.0586 C5H9NO3+ 2 131.0577 6.88
  132.0541 C4H8N2O3+ 3 132.0529 8.58
  133.0381 C4H7NO4+ 2 133.037 8.72
  134.0956 C9H12N+ 3 134.0964 -6.16
  135.0545 C7H7N2O+ 2 135.0553 -5.76
  136.0608 C4H10NO4+ 2 136.0604 2.47
  145.0379 C5H7NO4+ 2 145.037 6.15
  147.0537 C5H9NO4+ 2 147.0526 7.5
  148.0494 C7H6N3O+ 3 148.0505 -7.55
  148.0621 C8H8N2O+ 2 148.0631 -6.63
  149.0219 C6H3N3O2+ 2 149.022 -0.55
  149.0577 C7H7N3O+ 3 149.0584 -4.48
  150.0266 C6H4N3O2+ 1 150.0298 -21.52
  150.0653 C7H8N3O+ 3 150.0662 -5.6
  160.0493 C8H6N3O+ 3 160.0505 -7.9
  163.0486 C8H7N2O2+ 1 163.0502 -9.69
  164.0573 C8H8N2O2+ 1 164.058 -4.58
  165.0646 C8H9N2O2+ 1 165.0659 -7.37
  166.0606 C7H8N3O2+ 2 166.0611 -3.3
  166.0727 C8H10N2O2+ 1 166.0737 -6.08
  176.0456 C8H6N3O2+ 3 176.0455 1.09
  176.1424 C12H18N+ 3 176.1434 -5.32
  177.0522 C8H7N3O2+ 2 177.0533 -5.83
  178.06 C8H8N3O2+ 2 178.0611 -6.27
  179.0441 C8H7N2O3+ 2 179.0451 -5.85
  194.0549 C8H8N3O3+ 2 194.056 -5.97
  195.0615 C10H11O4+ 2 195.0652 -19.12
  196.0651 C9[13]CH11O4+ 1 196.0691 -20.47
  212.0652 C8H10N3O4+ 1 212.0666 -6.4
  213.0695 C7[13]CH10N3O4+ 1 213.0705 -4.72
  252.1142 C12H16N2O4+ 1 252.1105 15
  253.117 C11[13]CH16N2O4+ 1 253.1144 10.28
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  117.0414 372 38
  118.0517 1616 165
  119.0586 1688 172
  120.0445 488 49
  126.0541 380 38
  129.045 480 49
  130.0519 1240 126
  131.0218 312 31
  131.0464 340 34
  131.0586 1080 110
  132.0541 344 35
  133.0381 316 32
  134.0956 700 71
  135.0545 856 87
  136.0608 436 44
  145.0379 320 32
  147.0537 3008 307
  148.0494 452 46
  148.0621 4212 430
  149.0219 1124 114
  149.0577 2436 249
  150.0266 940 96
  150.0653 400 40
  160.0493 780 79
  163.0486 1072 109
  164.0573 720 73
  165.0646 1016 103
  166.0606 328 33
  166.0727 364 37
  176.0456 848 86
  176.1424 2096 214
  177.0522 3680 376
  178.06 3508 358
  179.0441 604 61
  194.0549 9772 999
  195.0615 4904 501
  196.0651 836 85
  212.0652 9496 970
  213.0695 980 100
  252.1142 1928 197
  253.117 344 35
//