ACCESSION: MSBNK-Athens_Univ-AU254906
RECORD_TITLE: Pendimethalin; LC-ESI-QTOF; MS2; CE: Ramp 21.0-31.4 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.0-31.4 eV
AC$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 12.809 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$FOCUSED_ION: BASE_PEAK 308.0043
MS$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$SPLASH: splash10-03di-0980000000-4ac35d2577b24e88a1ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0692 C4H9+ 1 57.0699 -11.96
  60.0803 C3H10N+ 1 60.0808 -7.8
  71.0858 C5H11+ 1 71.0855 3.36
  118.0526 C7H6N2+ 2 118.0525 0.38
  119.0594 C7H7N2+ 2 119.0604 -8.6
  126.0539 C6H8NO2+ 2 126.055 -8.01
  130.0516 C8H6N2+ 2 130.0525 -7.47
  131.0589 C5H9NO3+ 2 131.0577 9.39
  133.0388 C7H5N2O+ 2 133.0396 -6.13
  134.0966 C9H12N+ 2 134.0964 1.26
  135.055 C7H7N2O+ 2 135.0553 -2.25
  147.0547 C8H7N2O+ 2 147.0553 -4.06
  148.0625 C8H8N2O+ 2 148.0631 -4.48
  149.0229 C8H5O3+ 3 149.0233 -2.49
  149.0593 C9H9O2+ 3 149.0597 -2.84
  150.0274 C6H4N3O2+ 1 150.0298 -16.27
  160.0506 C8H6N3O+ 3 160.0505 0.23
  163.0508 C8H7N2O2+ 2 163.0502 3.86
  165.0655 C8H9N2O2+ 1 165.0659 -2.23
  166.0651 C12H8N+ 3 166.0651 -0.19
  176.1433 C12H18N+ 3 176.1434 -0.38
  177.0531 C8H7N3O2+ 3 177.0533 -0.94
  178.0606 C8H8N3O2+ 2 178.0611 -2.75
  179.0443 C8H7N2O3+ 2 179.0451 -4.68
  194.0556 C8H8N3O3+ 3 194.056 -2.21
  195.0632 C8H9N3O3+ 3 195.0638 -3.11
  196.0648 C7[13]CH9N3O3+ 1 196.0677 -15.02
  212.0662 C8H10N3O4+ 2 212.0666 -1.85
  213.069 C7[13]CH10N3O4+ 1 213.0705 -7.07
  214.071 C8H10N3O3[18]O+ 1 214.0714 -1.96
  252.1154 C12H16N2O4+ 1 252.1105 19.65
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.0692 880 19
  60.0803 3008 67
  71.0858 1292 29
  118.0526 1888 42
  119.0594 1192 26
  126.0539 816 18
  130.0516 1136 25
  131.0589 688 15
  133.0388 844 18
  134.0966 928 20
  135.055 736 16
  147.0547 1932 43
  148.0625 3520 79
  149.0229 784 17
  149.0593 2044 45
  150.0274 884 19
  160.0506 696 15
  163.0508 1608 36
  165.0655 608 13
  166.0651 644 14
  176.1433 1788 40
  177.0531 3564 80
  178.0606 3156 70
  179.0443 524 11
  194.0556 17604 395
  195.0632 7652 172
  196.0648 724 16
  212.0662 44424 999
  213.069 3492 78
  214.071 608 13
  252.1154 3052 68
//