ACCESSION: MSBNK-Athens_Univ-AU254503
RECORD_TITLE: Metolachlor OA; 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 2545

CH$NAME: Metolachlor OA
CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1470582
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)C(O)=O)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS 152019-73-3
CH$LINK: CHEBI 83652
CH$LINK: PUBCHEM CID:15842092
CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170688
CH$LINK: COMPTOX DTXSID6037568

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 7.763 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$FOCUSED_ION: BASE_PEAK 280.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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$SPLASH: splash10-0002-0930000000-75658b3a6ab1965b2cf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0547 C5H9O3+ 2 117.0546 0.6
  117.0707 C9H9+ 1 117.0699 6.71
  118.0642 C8H8N+ 2 118.0651 -7.76
  119.0716 C8H9N+ 2 119.073 -10.95
  119.0853 C9H11+ 1 119.0855 -1.87
  120.0777 C5H12O3+ 1 120.0781 -3.57
  129.0695 C10H9+ 1 129.0699 -2.72
  130.0637 C6H10O3+ 2 130.0624 10
  131.0719 C9H9N+ 2 131.073 -7.97
  132.0795 C9H10N+ 2 132.0808 -9.49
  133.0867 C6H13O3+ 2 133.0859 6.09
  134.0601 C8H8NO+ 2 134.06 0.52
  134.0951 C9H12N+ 2 134.0964 -9.61
  135.0992 C8[13]CH12N+ 1 135.1003 -8.63
  144.0797 C10H10N+ 2 144.0808 -7.64
  145.0859 C7H13O3+ 2 145.0859 -0.01
  146.0952 C10H12N+ 2 146.0964 -8.65
  147.0997 C9[13]CH12N+ 1 147.1003 -4.59
  148.1109 C7H16O3+ 2 148.1094 10.35
  149.0216 C8H5O3+ 1 149.0233 -11.64
  149.1142 C6[13]CH16O3+ 1 149.1133 6.02
  159.1022 C8H15O3+ 2 159.1016 3.97
  160.0727 C7H12O4+ 2 160.073 -2.02
  160.1113 C11H14N+ 2 160.1121 -4.82
  161.1163 C8H17O3+ 2 161.1172 -5.98
  162.0899 C10H12NO+ 2 162.0913 -8.82
  163.0938 C9[13]CH12NO+ 1 163.0952 -8.67
  174.091 C11H12NO+ 2 174.0913 -2.23
  174.1274 C12H16N+ 2 174.1277 -1.85
  176.1427 C9H20O3+ 2 176.1407 11.53
  177.1451 C8[13]CH20O3+ 1 177.1446 2.78
  184.111 C13H14N+ 2 184.1121 -5.61
  202.1223 C13H16NO+ 2 202.1226 -1.86
  204.1362 C10H20O4+ 2 204.1356 2.88
  219.0571 C11H9NO4+ 1 219.0526 20.56
  220.1318 C13H18NO2+ 1 220.1332 -6.52
  248.1274 C14H18NO3+ 1 248.1281 -2.77
  249.1308 C13[13]CH18NO3+ 1 249.132 -5
  250.1331 C12[13]C2H18NO3+ 1 250.1354 -9.14
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  117.0547 336 23
  117.0707 436 30
  118.0642 368 25
  119.0716 340 23
  119.0853 460 32
  120.0777 316 22
  129.0695 388 27
  130.0637 1184 83
  131.0719 3364 236
  132.0795 2396 168
  133.0867 1256 88
  134.0601 652 45
  134.0951 4412 310
  135.0992 488 34
  144.0797 3320 233
  145.0859 1020 71
  146.0952 8092 569
  147.0997 1308 92
  148.1109 6840 481
  149.0216 564 39
  149.1142 828 58
  159.1022 828 58
  160.0727 1132 79
  160.1113 1760 123
  161.1163 472 33
  162.0899 2632 185
  163.0938 332 23
  174.091 380 26
  174.1274 1600 112
  176.1427 4072 286
  177.1451 584 41
  184.111 364 25
  202.1223 1040 73
  204.1362 456 32
  219.0571 416 29
  220.1318 1440 101
  248.1274 14200 999
  249.1308 2392 168
  250.1331 316 22
//