ACCESSION: MSBNK-Eawag-EQ01121802
RECORD_TITLE: Cloethocarb; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03k9-0970000000-6f9bb7dc2e9f91a448dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.068 C7H9NO+ 1 123.0679 0.82
  126.0102 C6H5ClN+ 2 126.0105 -2.47
  133.0523 C8H7NO+ 1 133.0522 0.57
  143.0131 C6H6ClNO+ 2 143.0132 -0.97
  158.0365 C7H9ClNO+ 2 158.0367 -1.44
  170.0005 C7H5ClNO2+ 2 170.0003 1.17
  171.0081 C7H6ClNO2+ 2 171.0082 -0.52
  179.0583 C9H9NO3+ 1 179.0577 3.36
  186.0318 C8H9ClNO2+ 2 186.0316 0.94
  197.0234 C9H8ClNO2+ 1 197.0238 -1.97
  214.0268 C9H9ClNO3+ 1 214.0265 1.23
  242.0571 C11H13ClNO3+ 1 242.0578 -3.02
  260.0686 C11H15ClNO4+ 1 260.0684 0.76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  123.068 958362.4 503
  126.0102 51091.2 26
  133.0523 114295.8 60
  143.0131 304896.5 160
  158.0365 226763.3 119
  170.0005 66126.2 34
  171.0081 656833.4 344
  179.0583 89312.2 46
  186.0318 1272870 668
  197.0234 204975.5 107
  214.0268 1008132.7 529
  242.0571 168329.7 88
  260.0686 1902260.6 999
//