ACCESSION: MSBNK-Eawag-EA006706
RECORD_TITLE: Metolachlor morpholinone; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 67

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$EXACT_MASS: 233.1416
CH$SMILES: O=C2N(c1c(cccc1C)CC)C(C)COC2
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$LINK: PUBCHEM CID:179957
CH$LINK: INCHIKEY DVBDYPDVNRJKNJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 156619
CH$LINK: COMPTOX DTXSID30891443

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 234.1493
MS$FOCUSED_ION: PRECURSOR_M/Z 234.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-006t-0900000000-bdba135ac160e24f80b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.94
  77.0387 C6H5+ 1 77.0386 1.08
  79.0541 C6H7+ 1 79.0542 -2.23
  91.0542 C7H7+ 1 91.0542 0.15
  93.0698 C7H9+ 1 93.0699 -0.5
  99.0678 C5H9NO+ 1 99.0679 -0.86
  103.0542 C8H7+ 1 103.0542 -0.16
  104.0621 C8H8+ 1 104.0621 0.08
  105.0577 C7H7N+ 1 105.0573 3.99
  105.0699 C8H9+ 1 105.0699 -0.06
  106.0652 C7H8N+ 1 106.0651 1.08
  107.0728 C7H9N+ 1 107.073 -1.59
  108.0803 C7H10N+ 1 108.0808 -4.68
  109.0648 C7H9O+ 1 109.0648 -0.2
  115.0537 C9H7+ 1 115.0542 -4.93
  117.0576 C8H7N+ 1 117.0573 2.56
  117.0697 C9H9+ 1 117.0699 -1.08
  118.065 C8H8N+ 1 118.0651 -0.73
  119.0494 C8H7O+ 1 119.0491 2.01
  119.073 C8H9N+ 1 119.073 0.33
  119.0855 C9H11+ 1 119.0855 -0.14
  120.0808 C8H10N+ 1 120.0808 0.12
  130.065 C9H8N+ 1 130.0651 -0.89
  131.0728 C9H9N+ 1 131.073 -1.07
  131.0853 C10H11+ 1 131.0855 -1.88
  132.0806 C9H10N+ 1 132.0808 -1.03
  133.0522 C8H7NO+ 1 133.0522 -0.49
  133.0886 C9H11N+ 1 133.0886 0.22
  134.0965 C9H12N+ 1 134.0964 0.4
  135.1041 C9H13N+ 1 135.1043 -1.12
  143.0733 C10H9N+ 1 143.073 2.23
  144.0806 C10H10N+ 1 144.0808 -0.94
  145.0886 C10H11N+ 1 145.0886 -0.21
  146.0595 C9H8NO+ 1 146.06 -3.63
  146.0964 C10H12N+ 1 146.0964 0.1
  147.0678 C9H9NO+ 1 147.0679 -0.51
  147.1044 C10H13N+ 1 147.1043 0.74
  148.0756 C9H10NO+ 1 148.0757 -0.48
  148.112 C10H14N+ 1 148.1121 -0.51
  158.0964 C11H12N+ 1 158.0964 -0.42
  159.1037 C11H13N+ 1 159.1043 -3.15
  160.112 C11H14N+ 1 160.1121 -0.6
  161.0834 C10H11NO+ 1 161.0835 -0.65
  162.0912 C10H12NO+ 1 162.0913 -0.8
  172.1124 C12H14N+ 1 172.1121 1.94
  174.1278 C12H16N+ 1 174.1277 0.43
  175.1356 C12H17N+ 1 175.1356 0.22
  176.107 C11H14NO+ 1 176.107 0.11
  176.1433 C12H18N+ 1 176.1434 -0.15
  188.1428 C13H18N+ 1 188.1434 -2.9
  206.1172 C12H16NO2+ 1 206.1176 -1.53
  234.1486 C14H20NO2+ 1 234.1489 -0.96
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  70.0651 11780.7 15
  77.0387 9616.8 12
  79.0541 13408.5 17
  91.0542 120026 152
  93.0698 121069.6 154
  99.0678 34576.2 44
  103.0542 33578.6 42
  104.0621 6771 8
  105.0577 9602.7 12
  105.0699 100536.2 128
  106.0652 13191.4 16
  107.0728 11602.4 14
  108.0803 7520.9 9
  109.0648 16205.4 20
  115.0537 7992.9 10
  117.0576 12485.8 15
  117.0697 50842.3 64
  118.065 151220.6 192
  119.0494 13911.8 17
  119.073 115956.6 147
  119.0855 124585.9 158
  120.0808 784210.7 999
  130.065 30161.4 38
  131.0728 40509.3 51
  131.0853 26679.6 33
  132.0806 109100.3 138
  133.0522 103123.9 131
  133.0886 99043.1 126
  134.0965 90668.3 115
  135.1041 44252.3 56
  143.0733 10262.2 13
  144.0806 24435.5 31
  145.0886 21910.9 27
  146.0595 44617.2 56
  146.0964 307385.6 391
  147.0678 208106.8 265
  147.1044 25596.2 32
  148.0756 261484.1 333
  148.112 288660.9 367
  158.0964 48468.1 61
  159.1037 15231.4 19
  160.112 317956.8 405
  161.0834 22722.5 28
  162.0912 55797.4 71
  172.1124 9798.3 12
  174.1278 23249.6 29
  175.1356 25792.2 32
  176.107 19006.2 24
  176.1433 53783 68
  188.1428 16893.2 21
  206.1172 73262.8 93
  234.1486 110039.2 140
//