ACCESSION: MSBNK-Eawag-EQ01121804
RECORD_TITLE: Cloethocarb; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11218

CH$NAME: Cloethocarb
CH$NAME: [2-(2-chloro-1-methoxyethoxy)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄ClNO₄
CH$EXACT_MASS: 259.0611
CH$SMILES: CNC(=O)OC1=CC=CC=C1OC(CCl)OC
CH$IUPAC: InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)
CH$LINK: CAS 51487-69-5
CH$LINK: CHEBI 82091
CH$LINK: KEGG C18951
CH$LINK: PUBCHEM CID:40032
CH$LINK: INCHIKEY PITWUHDDNUVBPT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36591

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-286
AC$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 4.885 min

MS$FOCUSED_ION: BASE_PEAK 116.0528
MS$FOCUSED_ION: PRECURSOR_M/Z 260.0684
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0089-0900000000-84ec1e15c4aafa67c8d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.49
  80.0496 C5H6N+ 1 80.0495 1.45
  93.0574 C6H7N+ 1 93.0573 1.25
  98.9999 C5H4Cl+ 1 98.9996 2.81
  108.0444 C6H6NO+ 1 108.0444 -0.16
  111.9951 C5H3ClN+ 1 111.9949 2.4
  113.0154 C6H6Cl+ 1 113.0153 1.57
  123.0678 C7H9NO+ 1 123.0679 -0.36
  126.0105 C6H5ClN+ 2 126.0105 0.01
  133.0523 C8H7NO+ 1 133.0522 0.57
  136.0397 C7H6NO2+ 1 136.0393 2.58
  139.9898 C6H3ClNO+ 2 139.9898 0.16
  140.9745 C6H2ClO2+ 1 140.9738 4.87
  143.0133 C6H6ClNO+ 2 143.0132 0.1
  143.0263 C7H8ClO+ 1 143.0258 3.18
  154.005 C10H2O2+ 2 154.0049 0.34
  155.9844 C9O3+ 2 155.9842 1.4
  155.9975 C7H5ClO2+ 1 155.9973 1.48
  158.0003 C6H5ClNO2+ 2 158.0003 -0.33
  164.0341 C8H6NO3+ 1 164.0342 -0.79
  170.0004 C7H5ClNO2+ 2 170.0003 0.18
  171.0081 C7H6ClNO2+ 2 171.0082 -0.08
  183.9945 C11H3ClN+ 1 183.9949 -2
  197.0237 C9H8ClNO2+ 1 197.0238 -0.73
  202.0029 C8H7ClO4+ 1 202.0027 1.02
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0387 53502.5 15
  80.0496 67668.2 19
  93.0574 38934.8 10
  98.9999 50897.8 14
  108.0444 452779.6 127
  111.9951 102509.1 28
  113.0154 63826.2 17
  123.0678 742059.5 209
  126.0105 122474.8 34
  133.0523 141662.6 39
  136.0397 55387.2 15
  139.9898 365207.8 102
  140.9745 98708.4 27
  143.0133 584897.5 164
  143.0263 84415.3 23
  154.005 83529.3 23
  155.9844 89906.9 25
  155.9975 111112.8 31
  158.0003 108900.3 30
  164.0341 68245.6 19
  170.0004 2257554.2 636
  171.0081 477299.9 134
  183.9945 3545411 999
  197.0237 255147.3 71
  202.0029 244181.8 68
//