ACCESSION: MSBNK-Eawag-EA026511
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 265

CH$NAME: Metolachlor OXA
CH$NAME: 2-(2-ethyl-N-(2-methoxy-1-methyl-ethyl)-6-methyl-anilino)-2-keto-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1471
CH$SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O
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$LINK: PUBCHEM CID:15842092
CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21170688
CH$LINK: COMPTOX DTXSID6037568

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 280.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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$SPLASH: splash10-0002-0910000000-8da74e4a8997dfb46506
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.16
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0698 C7H9+ 1 93.0699 -0.5
  103.0542 C8H7+ 1 103.0542 -0.55
  105.0698 C8H9+ 1 105.0699 -0.63
  106.0652 C7H8N+ 1 106.0651 0.32
  107.0729 C7H9N+ 1 107.073 -0.75
  107.0856 C8H11+ 1 107.0855 0.31
  108.0808 C7H10N+ 1 108.0808 0.41
  117.0574 C8H7N+ 1 117.0573 0.59
  117.0699 C9H9+ 1 117.0699 0.28
  118.0651 C8H8N+ 1 118.0651 -0.47
  119.0729 C8H9N+ 1 119.073 -0.51
  119.0855 C9H11+ 1 119.0855 0.03
  120.0807 C8H10N+ 1 120.0808 -0.55
  129.0699 C10H9+ 1 129.0699 -0.21
  130.065 C9H8N+ 1 130.0651 -0.89
  130.0776 C10H10+ 1 130.0777 -0.94
  131.0729 C9H9N+ 1 131.073 -0.01
  132.0808 C9H10N+ 1 132.0808 0.18
  133.0885 C9H11N+ 1 133.0886 -0.38
  134.06 C8H8NO+ 1 134.06 -0.3
  134.0964 C9H12N+ 1 134.0964 -0.42
  135.0806 C9H11O+ 1 135.0804 0.95
  135.1045 C9H13N+ 1 135.1043 1.47
  136.0756 C8H10NO+ 1 136.0757 -0.81
  142.0651 C10H8N+ 1 142.0651 -0.46
  144.0808 C10H10N+ 1 144.0808 0.38
  145.0886 C10H11N+ 1 145.0886 0.13
  146.0964 C10H12N+ 1 146.0964 -0.04
  147.0914 C9H11N2+ 1 147.0917 -1.8
  147.1041 C10H13N+ 1 147.1043 -1.23
  148.112 C10H14N+ 1 148.1121 -0.31
  149.0226 C8H5O3+ 1 149.0233 -4.7
  150.0268 C3H6N2O5+ 1 150.0271 -2.42
  158.0965 C11H12N+ 1 158.0964 0.47
  159.1043 C11H13N+ 1 159.1043 0.06
  160.0756 C10H10NO+ 1 160.0757 -0.63
  160.112 C11H14N+ 1 160.1121 -0.22
  161.1202 C11H15N+ 1 161.1199 1.73
  162.0913 C10H12NO+ 1 162.0913 -0.13
  163.0757 C10H11O2+ 1 163.0754 2.42
  172.1128 C12H14N+ 1 172.1121 4.03
  174.0912 C11H12NO+ 1 174.0913 -0.69
  174.1276 C12H16N+ 1 174.1277 -0.55
  176.1433 C12H18N+ 1 176.1434 -0.2
  184.1121 C13H14N+ 1 184.1121 -0.14
  187.0994 C12H13NO+ 1 187.0992 1.41
  202.1226 C13H16NO+ 1 202.1226 -0.15
  204.138 C13H18NO+ 1 204.1383 -1.23
  220.1331 C13H18NO2+ 1 220.1332 -0.39
  248.128 C14H18NO3+ 1 248.1281 -0.64
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  73.0648 371038.1 226
  91.0542 148875.6 90
  93.0698 100831 61
  103.0542 14495 8
  105.0698 32454.9 19
  106.0652 32308.6 19
  107.0729 9753.7 5
  107.0856 12925.3 7
  108.0808 26247.8 15
  117.0574 14394.2 8
  117.0699 129983.3 79
  118.0651 161839.3 98
  119.0729 73655 44
  119.0855 309462.8 188
  120.0807 71556.8 43
  129.0699 79738.9 48
  130.065 49077.4 29
  130.0776 11152.1 6
  131.0729 789948.6 481
  132.0808 330114.1 201
  133.0885 268977 163
  134.06 101330.3 61
  134.0964 695306 423
  135.0806 27209.1 16
  135.1045 12913.9 7
  136.0756 13182.2 8
  142.0651 19947.2 12
  144.0808 559623.8 341
  145.0886 195040.9 118
  146.0964 1639371.8 999
  147.0914 16149.7 9
  147.1041 80746.7 49
  148.112 1202120.1 732
  149.0226 8782.6 5
  150.0268 11508.7 7
  158.0965 30044.1 18
  159.1043 64527 39
  160.0756 100185.4 61
  160.112 270262 164
  161.1202 21045.3 12
  162.0913 271522.9 165
  163.0757 9425.1 5
  172.1128 10930.3 6
  174.0912 40847.4 24
  174.1276 133660.1 81
  176.1433 637434.3 388
  184.1121 19458.1 11
  187.0994 11249.1 6
  202.1226 122494.1 74
  204.138 50181.1 30
  220.1331 137331 83
  248.128 824567 502
//