ACCESSION: MSBNK-Athens_Univ-AU205904
RECORD_TITLE: Metolachlor-Morpholinone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 234.1487
MS$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$SPLASH: splash10-006t-0900000000-a89426e42703c46b6280
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.84
  116.0608 C9H8+ 1 116.0621 -10.57
  117.0687 C9H9+ 1 117.0699 -10.08
  119.048 C8H7O+ 1 119.0491 -9.51
  120.0801 C8H10N+ 1 120.0808 -5.34
  121.0637 C8H9O+ 1 121.0648 -9.32
  121.0834 C3H11N3O2+ 1 121.0846 -9.36
  128.0497 C9H6N+ 1 128.0495 2.08
  128.0613 C10H8+ 1 128.0621 -5.61
  129.0694 C10H9+ 1 129.0699 -3.54
  132.0437 C8H6NO+ 1 132.0444 -5.57
  133.0514 C8H7NO+ 1 133.0522 -6.38
  134.0565 C3H8N3O3+ 1 134.056 3.93
  135.1024 C9H13N+ 1 135.1043 -13.58
  136.1091 C4H14N3O2+ 1 136.1081 7.98
  137.0946 C9H13O+ 1 137.0961 -11.15
  142.0651 C10H8N+ 1 142.0651 -0.31
  143.0715 C10H9N+ 1 143.073 -10.01
  146.0954 C10H12N+ 1 146.0964 -6.86
  147.1011 C7H15O3+ 2 147.1016 -2.91
  148.0744 C9H10NO+ 1 148.0757 -8.74
  148.1112 C10H14N+ 1 148.1121 -5.9
  149.0779 C4H11N3O3+ 1 149.0795 -10.9
  149.1142 C5H15N3O2+ 1 149.1159 -11.36
  156.0806 C11H10N+ 1 156.0808 -1.4
  157.0877 C11H11N+ 1 157.0886 -5.76
  159.1023 C11H13N+ 1 159.1043 -12.48
  160.0744 C10H10NO+ 1 160.0757 -8.2
  160.1111 C11H14N+ 1 160.1121 -5.88
  161.0817 C10H11NO+ 1 161.0835 -10.98
  161.115 C6H15N3O2+ 2 161.1159 -5.26
  162.0901 C10H12NO+ 1 162.0913 -7.47
  162.1253 C11H16N+ 1 162.1277 -14.85
  163.0934 C5H13N3O3+ 1 163.0951 -10.51
  172.1106 C12H14N+ 1 172.1121 -8.54
  173.1205 C12H15N+ 1 173.1199 3.59
  174.09 C11H12NO+ 1 174.0913 -7.55
  174.1264 C12H16N+ 1 174.1277 -7.38
  175.1337 C12H17N+ 1 175.1356 -10.56
  176.1058 C11H14NO+ 1 176.107 -6.86
  176.1424 C12H18N+ 1 176.1434 -5.45
  177.1464 C7H19N3O2+ 1 177.1472 -4.62
  186.1282 C13H16N+ 1 186.1277 2.68
  188.1054 C12H14NO+ 1 188.107 -8.21
  188.1411 C13H18N+ 1 188.1434 -11.93
  206.1166 C12H16NO2+ 1 206.1176 -4.43
  234.1484 C14H20NO2+ 1 234.1489 -1.83
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  115.0537 8752 60
  116.0608 2664 18
  117.0687 8652 59
  119.048 2560 17
  120.0801 144868 999
  121.0637 2040 14
  121.0834 10596 73
  128.0497 928 6
  128.0613 2104 14
  129.0694 3860 26
  132.0437 4236 29
  133.0514 49944 344
  134.0565 5636 38
  135.1024 8716 60
  136.1091 928 6
  137.0946 764 5
  142.0651 924 6
  143.0715 7540 51
  146.0954 66580 459
  147.1011 10812 74
  148.0744 39716 273
  148.1112 52768 363
  149.0779 2432 16
  149.1142 6484 44
  156.0806 1140 7
  157.0877 1796 12
  159.1023 4288 29
  160.0744 6252 43
  160.1111 62212 429
  161.0817 4168 28
  161.115 7568 52
  162.0901 13712 94
  162.1253 1144 7
  163.0934 1464 10
  172.1106 2616 18
  173.1205 968 6
  174.09 992 6
  174.1264 4460 30
  175.1337 2312 15
  176.1058 4080 28
  176.1424 5916 40
  177.1464 1044 7
  186.1282 888 6
  188.1054 744 5
  188.1411 1332 9
  206.1166 7964 54
  234.1484 7740 53
//