ACCESSION: MSBNK-Athens_Univ-AU205903
RECORD_TITLE: Metolachlor-Morpholinone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2059

CH$NAME: Metolachlor-Morpholinone
CH$NAME: 4-(2-ethyl-6-methylphenyl)-5-methylmorpholin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO₂
CH$EXACT_MASS: 233.1415788
CH$SMILES: CCC1=CC=CC(C)=C1N1C(C)COCC1=O
CH$IUPAC: InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3
CH$LINK: CAS 120375-14-6
CH$LINK: CHEBI 83509
CH$LINK: PUBCHEM CID:179957
CH$LINK: INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 156619
CH$LINK: COMPTOX DTXSID30891443

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 7.6 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$FOCUSED_ION: BASE_PEAK 234.1484
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-000t-0930000000-233c61b4c6d4775510f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0532 C9H7+ 1 115.0542 -8.51
  117.0563 C8H7N+ 1 117.0573 -8.73
  117.0687 C9H9+ 1 117.0699 -9.96
  120.08 C8H10N+ 1 120.0808 -6.07
  121.0638 C8H9O+ 1 121.0648 -8.08
  121.0834 C3H11N3O2+ 1 121.0846 -10.02
  129.0687 C10H9+ 1 129.0699 -9.4
  131.0841 C10H11+ 1 131.0855 -11.1
  132.0436 C8H6NO+ 1 132.0444 -5.65
  133.0512 C8H7NO+ 1 133.0522 -7.61
  134.0572 C3H8N3O3+ 1 134.056 8.99
  136.1092 C4H14N3O2+ 1 136.1081 8.36
  137.0955 C9H13O+ 1 137.0961 -4.22
  143.0716 C10H9N+ 1 143.073 -9.72
  143.0846 C11H11+ 1 143.0855 -6.8
  146.0953 C10H12N+ 1 146.0964 -7.38
  148.0746 C9H10NO+ 1 148.0757 -7.13
  148.1111 C10H14N+ 1 148.1121 -6.32
  149.0777 C4H11N3O3+ 1 149.0795 -11.93
  149.0947 C10H13O+ 1 149.0961 -9.43
  149.1143 C5H15N3O2+ 2 149.1159 -10.46
  160.1111 C11H14N+ 1 160.1121 -6.36
  161.0824 C10H11NO+ 1 161.0835 -6.95
  161.1144 C6H15N3O2+ 2 161.1159 -8.94
  162.0899 C10H12NO+ 1 162.0913 -8.61
  162.1261 C11H16N+ 1 162.1277 -9.73
  163.0939 C5H13N3O3+ 1 163.0951 -7.61
  172.1104 C12H14N+ 1 172.1121 -9.94
  173.1183 C12H15N+ 1 173.1199 -9.21
  174.0901 C11H12NO+ 1 174.0913 -7.29
  175.0982 C11H13NO+ 1 175.0992 -5.28
  176.1422 C12H18N+ 1 176.1434 -6.73
  177.1117 C11H15NO+ 1 177.1148 -17.42
  177.1453 C7H19N3O2+ 1 177.1472 -10.61
  186.1266 C13H16N+ 1 186.1277 -5.84
  188.1055 C12H14NO+ 1 188.107 -7.94
  188.1422 C13H18N+ 1 188.1434 -6.17
  189.1459 C8H19N3O2+ 1 189.1472 -6.56
  192.1013 C11H14NO2+ 1 192.1019 -3.28
  193.1084 C11H15NO2+ 1 193.1097 -6.75
  204.1361 C13H18NO+ 1 204.1383 -10.65
  206.1168 C12H16NO2+ 1 206.1176 -3.57
  216.1377 C14H18NO+ 1 216.1383 -2.62
  234.149 C14H20NO2+ 1 234.1489 0.7
  235.1521 C13[13]CH20NO2+ 1 235.1521 0
  236.1547 C12[13]C2H20NO2+ 1 236.1548 -0.42
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  115.0532 4560 16
  117.0563 6220 22
  117.0687 6916 25
  120.08 175568 640
  121.0638 1992 7
  121.0834 12760 46
  129.0687 3492 12
  131.0841 6672 24
  132.0436 1900 6
  133.0512 28512 104
  134.0572 3404 12
  136.1092 2736 9
  137.0955 1656 6
  143.0716 5304 19
  143.0846 1776 6
  146.0953 146556 534
  148.0746 169528 618
  148.1111 155256 566
  149.0777 13648 49
  149.0947 2216 8
  149.1143 15332 55
  160.1111 161088 587
  161.0824 8668 31
  161.1144 16868 61
  162.0899 20408 74
  162.1261 2240 8
  163.0939 1604 5
  172.1104 3252 11
  173.1183 2184 7
  174.0901 2628 9
  175.0982 2776 10
  176.1422 36428 132
  177.1117 4744 17
  177.1453 4016 14
  186.1266 2948 10
  188.1055 1832 6
  188.1422 13664 49
  189.1459 2320 8
  192.1013 1848 6
  193.1084 4248 15
  204.1361 2692 9
  206.1168 88796 324
  216.1377 2848 10
  234.149 273784 999
  235.1521 36364 133
  236.1547 3656 13
//