ACCESSION: MSBNK-Eawag-EA026505
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 60%; 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 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 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 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$SPLASH: splash10-0002-0910000000-59410c8e152c7e693521
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.29
  91.0543 C7H7+ 1 91.0542 0.48
  93.0698 C7H9+ 1 93.0699 -0.61
  103.0539 C8H7+ 1 103.0542 -2.78
  105.0699 C8H9+ 1 105.0699 0.41
  106.0652 C7H8N+ 1 106.0651 0.8
  108.0808 C7H10N+ 1 108.0808 0.13
  117.0575 C8H7N+ 1 117.0573 1.96
  117.0698 C9H9+ 1 117.0699 -0.4
  118.0651 C8H8N+ 1 118.0651 -0.13
  119.0729 C8H9N+ 1 119.073 -0.51
  119.0855 C9H11+ 1 119.0855 -0.14
  120.0808 C8H10N+ 1 120.0808 -0.05
  129.0698 C10H9+ 1 129.0699 -0.36
  130.0652 C9H8N+ 1 130.0651 0.65
  130.0774 C10H10+ 1 130.0777 -2.55
  131.073 C9H9N+ 1 131.073 0.22
  132.0807 C9H10N+ 1 132.0808 -0.27
  133.0886 C9H11N+ 1 133.0886 0.07
  134.0603 C8H8NO+ 1 134.06 2.24
  134.0964 C9H12N+ 1 134.0964 -0.12
  135.0805 C9H11O+ 1 135.0804 0.8
  135.1047 C9H13N+ 1 135.1043 3.69
  136.0755 C8H10NO+ 1 136.0757 -1.69
  136.1118 C9H14N+ 1 136.1121 -1.95
  142.0651 C10H8N+ 1 142.0651 0.17
  144.0808 C10H10N+ 1 144.0808 0.24
  145.0887 C10H11N+ 1 145.0886 0.68
  146.0964 C10H12N+ 1 146.0964 -0.11
  147.1041 C10H13N+ 1 147.1043 -1.23
  148.112 C10H14N+ 1 148.1121 -0.38
  150.0265 C3H6N2O5+ 1 150.0271 -4.08
  158.0964 C11H12N+ 1 158.0964 -0.04
  159.1043 C11H13N+ 1 159.1043 0.12
  160.0755 C10H10NO+ 1 160.0757 -1
  160.1121 C11H14N+ 1 160.1121 -0.1
  161.1197 C11H15N+ 1 161.1199 -1.31
  162.0913 C10H12NO+ 1 162.0913 -0.56
  171.1042 C12H13N+ 1 171.1043 -0.53
  174.0911 C11H12NO+ 1 174.0913 -1.38
  174.1277 C12H16N+ 1 174.1277 -0.26
  176.1433 C12H18N+ 1 176.1434 -0.15
  202.1225 C13H16NO+ 1 202.1226 -0.55
  204.1379 C13H18NO+ 1 204.1383 -1.86
  220.1333 C13H18NO2+ 1 220.1332 0.48
  248.1279 C14H18NO3+ 1 248.1281 -0.77
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  73.0648 454485.1 218
  91.0543 213424.8 102
  93.0698 131997.8 63
  103.0539 19411 9
  105.0699 51996.6 25
  106.0652 44081.8 21
  108.0808 38795.1 18
  117.0575 28636.5 13
  117.0698 178332.8 85
  118.0651 213375.3 102
  119.0729 100034.8 48
  119.0855 406842.5 195
  120.0808 110355.1 53
  129.0698 112669.3 54
  130.0652 69510.9 33
  130.0774 15772.7 7
  131.073 948976.9 456
  132.0807 404252.3 194
  133.0886 330130.5 158
  134.0603 137266 66
  134.0964 906700.7 436
  135.0805 26157.3 12
  135.1047 18313.4 8
  136.0755 20915 10
  136.1118 14128.3 6
  142.0651 28882.3 13
  144.0808 699031.1 336
  145.0887 222633.8 107
  146.0964 2076819.1 999
  147.1041 94758.6 45
  148.112 1571460.6 755
  150.0265 13867.6 6
  158.0964 40646.8 19
  159.1043 108816.4 52
  160.0755 132567.6 63
  160.1121 358471.6 172
  161.1197 39782.8 19
  162.0913 377780.6 181
  171.1042 15145.4 7
  174.0911 65037.4 31
  174.1277 182508.3 87
  176.1433 767657.9 369
  202.1225 133389.7 64
  204.1379 50721.8 24
  220.1333 190380.5 91
  248.1279 984331.4 473
//