ACCESSION: MSBNK-Eawag-EA026506
RECORD_TITLE: Metolachlor OXA; 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 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 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$SPLASH: splash10-001j-0900000000-04c11a1d16740f8f1e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.02
  77.0387 C6H5+ 1 77.0386 1.6
  79.0542 C6H7+ 1 79.0542 0.17
  91.0542 C7H7+ 1 91.0542 -0.4
  92.0617 C7H8+ 1 92.0621 -3.93
  93.0577 C6H7N+ 1 93.0573 4.83
  93.0698 C7H9+ 1 93.0699 -0.39
  103.0544 C8H7+ 1 103.0542 1.39
  104.0622 C8H8+ 1 104.0621 1.04
  105.0699 C8H9+ 1 105.0699 0.41
  106.0652 C7H8N+ 1 106.0651 0.51
  107.0731 C7H9N+ 1 107.073 1.67
  107.0856 C8H11+ 1 107.0855 0.5
  108.0806 C7H10N+ 1 108.0808 -1.44
  115.0543 C9H7+ 1 115.0542 0.72
  117.0574 C8H7N+ 1 117.0573 0.59
  117.0699 C9H9+ 1 117.0699 0.03
  118.0651 C8H8N+ 1 118.0651 -0.13
  119.073 C8H9N+ 1 119.073 -0.01
  119.0855 C9H11+ 1 119.0855 -0.39
  120.0806 C8H10N+ 1 120.0808 -1.21
  128.062 C10H8+ 1 128.0621 -0.48
  129.0699 C10H9+ 1 129.0699 0.49
  130.0652 C9H8N+ 1 130.0651 0.49
  130.0774 C10H10+ 1 130.0777 -2.55
  131.0729 C9H9N+ 1 131.073 -0.08
  132.0807 C9H10N+ 1 132.0808 -0.57
  133.0886 C9H11N+ 1 133.0886 -0.31
  134.0603 C8H8NO+ 1 134.06 1.86
  134.0964 C9H12N+ 1 134.0964 -0.12
  135.0805 C9H11O+ 1 135.0804 0.21
  136.0753 C8H10NO+ 1 136.0757 -3.16
  142.0651 C10H8N+ 1 142.0651 -0.46
  144.0808 C10H10N+ 1 144.0808 0.1
  145.0887 C10H11N+ 1 145.0886 0.68
  146.0964 C10H12N+ 1 146.0964 -0.31
  147.0916 C9H11N2+ 1 147.0917 -0.58
  147.1045 C10H13N+ 1 147.1043 1.35
  148.112 C10H14N+ 1 148.1121 -0.58
  155.0608 C10H7N2+ 1 155.0604 2.42
  158.0965 C11H12N+ 1 158.0964 0.72
  159.1045 C11H13N+ 1 159.1043 1.5
  160.0755 C10H10NO+ 1 160.0757 -0.94
  160.112 C11H14N+ 1 160.1121 -0.22
  161.1206 C11H15N+ 1 161.1199 4.15
  162.0914 C10H12NO+ 1 162.0913 0.18
  174.092 C11H12NO+ 1 174.0913 3.79
  174.1272 C12H16N+ 1 174.1277 -2.91
  176.1433 C12H18N+ 1 176.1434 -0.49
  202.1228 C13H16NO+ 1 202.1226 0.74
  248.1283 C14H18NO3+ 1 248.1281 0.73
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  73.0648 251824 178
  77.0387 15865 11
  79.0542 41820.5 29
  91.0542 583511.2 413
  92.0617 11506 8
  93.0577 11915.2 8
  93.0698 152154.8 107
  103.0544 76046.8 53
  104.0622 62701.1 44
  105.0699 109856.3 77
  106.0652 88257.2 62
  107.0731 31357 22
  107.0856 23809.2 16
  108.0806 63337.7 44
  115.0543 89257.1 63
  117.0574 71638.5 50
  117.0699 403240.3 285
  118.0651 340863.5 241
  119.073 280355.7 198
  119.0855 405913.3 287
  120.0806 143733.7 101
  128.062 22735.4 16
  129.0699 115734.8 81
  130.0652 246202 174
  130.0774 14008.6 9
  131.0729 1411187.5 999
  132.0807 586049.8 414
  133.0886 493433.8 349
  134.0603 80072.1 56
  134.0964 673737.7 476
  135.0805 20416.8 14
  136.0753 16737.1 11
  142.0651 54155 38
  144.0808 813024.4 575
  145.0887 252987.9 179
  146.0964 1150685.5 814
  147.0916 18593.2 13
  147.1045 44835.6 31
  148.112 701014.9 496
  155.0608 14932.8 10
  158.0965 36865 26
  159.1045 65536.5 46
  160.0755 53866.4 38
  160.112 313643.7 222
  161.1206 26768.1 18
  162.0914 110325 78
  174.092 25578.8 18
  174.1272 35707.3 25
  176.1433 174607.5 123
  202.1228 28087.3 19
  248.1283 50974.3 36
//