ACCESSION: MSBNK-Eawag-EA026507
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001l-1900000000-fc2ce052c41aec38c752
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.43
  77.0386 C6H5+ 1 77.0386 -0.22
  79.0542 C6H7+ 1 79.0542 -0.08
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0575 C6H7N+ 1 93.0573 2.25
  93.0698 C7H9+ 1 93.0699 -0.72
  103.0543 C8H7+ 1 103.0542 0.32
  104.062 C8H8+ 1 104.0621 -0.3
  105.0444 C6H5N2+ 1 105.0447 -3.28
  105.07 C8H9+ 1 105.0699 0.89
  106.0652 C7H8N+ 1 106.0651 0.42
  107.0729 C7H9N+ 1 107.073 -0.75
  107.0852 C8H11+ 1 107.0855 -3.05
  108.0807 C7H10N+ 1 108.0808 -1.16
  109.0644 C7H9O+ 1 109.0648 -3.31
  115.0542 C9H7+ 1 115.0542 0.12
  116.05 C8H6N+ 1 116.0495 4.43
  116.0618 C9H8+ 1 116.0621 -1.91
  117.0574 C8H7N+ 1 117.0573 0.59
  117.0699 C9H9+ 1 117.0699 0.03
  118.0651 C8H8N+ 1 118.0651 0.12
  119.0605 C7H7N2+ 1 119.0604 1.39
  119.073 C8H9N+ 1 119.073 0.25
  119.0855 C9H11+ 1 119.0855 -0.14
  120.0808 C8H10N+ 1 120.0808 -0.13
  128.0622 C10H8+ 1 128.0621 1.08
  129.0699 C10H9+ 1 129.0699 0.41
  130.0652 C9H8N+ 1 130.0651 0.57
  131.073 C9H9N+ 1 131.073 0.15
  132.0807 C9H10N+ 1 132.0808 -0.19
  133.0885 C9H11N+ 1 133.0886 -0.53
  134.0605 C8H8NO+ 1 134.06 3.43
  134.0965 C9H12N+ 1 134.0964 0.48
  142.065 C10H8N+ 1 142.0651 -1.1
  143.0731 C10H9N+ 1 143.073 1.39
  144.0808 C10H10N+ 1 144.0808 0.17
  145.0887 C10H11N+ 1 145.0886 0.61
  146.0965 C10H12N+ 1 146.0964 0.3
  147.0678 C9H9NO+ 1 147.0679 -0.58
  148.1121 C10H14N+ 1 148.1121 -0.17
  155.0604 C10H7N2+ 1 155.0604 0.1
  156.0806 C11H10N+ 1 156.0808 -1
  158.0965 C11H12N+ 1 158.0964 0.66
  159.1047 C11H13N+ 1 159.1043 3.07
  160.0754 C10H10NO+ 1 160.0757 -2
  160.1121 C11H14N+ 1 160.1121 0.34
  162.0912 C10H12NO+ 1 162.0913 -1.11
  176.1427 C12H18N+ 1 176.1434 -3.61
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  73.0648 106114.3 86
  77.0386 64752 52
  79.0542 56434.4 45
  91.0542 904217.6 734
  93.0575 22374.3 18
  93.0698 137054.4 111
  103.0543 149523 121
  104.062 121777.2 98
  105.0444 24827.4 20
  105.07 122546.4 99
  106.0652 113836 92
  107.0729 28491 23
  107.0852 21595.1 17
  108.0807 41607.7 33
  109.0644 12510.3 10
  115.0542 183482.5 149
  116.05 14596.2 11
  116.0618 19896.9 16
  117.0574 126818.8 103
  117.0699 381587 309
  118.0651 402312.5 326
  119.0605 35401.6 28
  119.073 382181.7 310
  119.0855 252147.4 204
  120.0808 127919.4 103
  128.0622 54453.5 44
  129.0699 82230 66
  130.0652 527375.9 428
  131.073 1229787 999
  132.0807 609579.3 495
  133.0885 304133.9 247
  134.0605 49134.6 39
  134.0965 334292.8 271
  142.065 51525.7 41
  143.0731 21212.2 17
  144.0808 749683 608
  145.0887 202264.9 164
  146.0965 559479.2 454
  147.0678 13764.9 11
  148.1121 228244.6 185
  155.0604 22192.4 18
  156.0806 9354 7
  158.0965 49701.1 40
  159.1047 22545.8 18
  160.0754 10727.7 8
  160.1121 156278.7 126
  162.0912 25697.8 20
  176.1427 23125.7 18
//