ACCESSION: MSBNK-Eawag-EA026512
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-001j-0900000000-987f3a4445d69ecf0e33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0647 C4H9O+ 1 73.0648 -0.7
  77.0386 C6H5+ 1 77.0386 0.82
  79.0541 C6H7+ 1 79.0542 -1.73
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0698 C7H9+ 1 93.0699 -1.04
  103.0542 C8H7+ 1 103.0542 -0.26
  104.0621 C8H8+ 1 104.0621 0.18
  105.0698 C8H9+ 1 105.0699 -0.63
  106.0651 C7H8N+ 1 106.0651 -0.24
  107.0729 C7H9N+ 1 107.073 -0.75
  107.0854 C8H11+ 1 107.0855 -1.37
  108.0807 C7H10N+ 1 108.0808 -0.24
  109.0645 C7H9O+ 1 109.0648 -2.49
  115.0543 C9H7+ 1 115.0542 0.29
  116.0624 C9H8+ 1 116.0621 2.66
  117.0573 C8H7N+ 1 117.0573 -0.01
  117.0699 C9H9+ 1 117.0699 -0.14
  118.0651 C8H8N+ 1 118.0651 0.04
  119.0729 C8H9N+ 1 119.073 -0.51
  119.0855 C9H11+ 1 119.0855 -0.39
  120.0808 C8H10N+ 1 120.0808 0.12
  128.0619 C10H8+ 1 128.0621 -1.34
  129.0699 C10H9+ 1 129.0699 -0.13
  130.0651 C9H8N+ 1 130.0651 -0.2
  130.0776 C10H10+ 1 130.0777 -1.01
  131.0729 C9H9N+ 1 131.073 -0.31
  132.0807 C9H10N+ 1 132.0808 -0.35
  133.0885 C9H11N+ 1 133.0886 -0.53
  134.0599 C8H8NO+ 1 134.06 -0.75
  134.0964 C9H12N+ 1 134.0964 -0.42
  135.0807 C9H11O+ 1 135.0804 2.06
  135.1043 C9H13N+ 1 135.1043 0.51
  136.0756 C8H10NO+ 1 136.0757 -0.37
  142.0651 C10H8N+ 1 142.0651 -0.18
  144.0807 C10H10N+ 1 144.0808 -0.25
  145.0885 C10H11N+ 1 145.0886 -0.63
  146.0964 C10H12N+ 1 146.0964 -0.38
  147.0675 C9H9NO+ 1 147.0679 -2.69
  147.0915 C9H11N2+ 1 147.0917 -1.05
  147.1041 C10H13N+ 1 147.1043 -1.3
  148.112 C10H14N+ 1 148.1121 -0.58
  158.0965 C11H12N+ 1 158.0964 0.72
  159.104 C11H13N+ 1 159.1043 -1.33
  160.0755 C10H10NO+ 1 160.0757 -1.06
  160.1121 C11H14N+ 1 160.1121 -0.16
  161.1198 C11H15N+ 1 161.1199 -0.75
  162.0913 C10H12NO+ 1 162.0913 -0.19
  172.1123 C12H14N+ 1 172.1121 1.59
  174.0913 C11H12NO+ 1 174.0913 -0.12
  174.1276 C12H16N+ 1 174.1277 -0.67
  176.1433 C12H18N+ 1 176.1434 -0.66
  184.1114 C13H14N+ 1 184.1121 -3.51
  187.0992 C12H13NO+ 1 187.0992 0.08
  202.1225 C13H16NO+ 1 202.1226 -0.6
  220.1332 C13H18NO2+ 1 220.1332 -0.02
  248.1283 C14H18NO3+ 1 248.1281 0.61
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  73.0647 189193.1 162
  77.0386 12677.9 10
  79.0541 22293.3 19
  91.0542 412378.8 353
  93.0698 103579.7 88
  103.0542 62886.8 53
  104.0621 42848.1 36
  105.0698 77453.7 66
  106.0651 81216.3 69
  107.0729 23028 19
  107.0854 20298.8 17
  108.0807 47695.8 40
  109.0645 11674.4 10
  115.0543 58676.7 50
  116.0624 14990.3 12
  117.0573 63888.9 54
  117.0699 288309 247
  118.0651 243330.2 208
  119.0729 193450 166
  119.0855 303319.7 260
  120.0808 97860.4 83
  128.0619 15665.3 13
  129.0699 75266.9 64
  130.0651 163408.7 140
  130.0776 15472.2 13
  131.0729 1163967.9 999
  132.0807 478291.7 410
  133.0885 390564.7 335
  134.0599 69603.4 59
  134.0964 601569.1 516
  135.0807 16340.7 14
  135.1043 8851.3 7
  136.0756 18884 16
  142.0651 45231.8 38
  144.0807 683083.4 586
  145.0885 198364.5 170
  146.0964 946403.4 812
  147.0675 11416.5 9
  147.0915 14929.7 12
  147.1041 31794.6 27
  148.112 608892.1 522
  158.0965 33421.9 28
  159.104 48191.8 41
  160.0755 34791.7 29
  160.1121 227242.6 195
  161.1198 18363.1 15
  162.0913 96283 82
  172.1123 6446.4 5
  174.0913 20820.8 17
  174.1276 32905.4 28
  176.1433 141482.4 121
  184.1114 8126.3 6
  187.0992 11321.2 9
  202.1225 28026.6 24
  220.1332 14588.6 12
  248.1283 32451.3 27
//