ACCESSION: MSBNK-Eawag-EQ01121803
RECORD_TITLE: Cloethocarb; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-3e8dd82f95f0bd029f9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0445 C6H6NO+ 1 108.0444 0.97
  123.0678 C7H9NO+ 1 123.0679 -0.17
  126.0104 C6H5ClN+ 2 126.0105 -1.02
  133.052 C8H7NO+ 1 133.0522 -1.84
  143.0134 C6H6ClNO+ 2 143.0132 1.38
  143.0264 C7H8ClO+ 1 143.0258 3.92
  150.0549 C8H8NO2+ 1 150.055 -0.28
  158.0375 C7H9ClNO+ 1 158.0367 4.74
  167.9972 C8H5ClO2+ 1 167.9973 -0.31
  170.0003 C7H5ClNO2+ 2 170.0003 -0.09
  171.008 C7H6ClNO2+ 2 171.0082 -1.06
  179.058 C9H9NO3+ 1 179.0577 1.74
  183.9954 C11H3ClN+ 1 183.9949 3.06
  186.0314 C8H9ClNO2+ 2 186.0316 -1.19
  197.024 C9H8ClNO2+ 1 197.0238 1.05
  214.0267 C9H9ClNO3+ 1 214.0265 0.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  108.0445 190259.1 154
  123.0678 1226545.8 999
  126.0104 130709.8 106
  133.052 167996.1 136
  143.0134 604060.9 491
  143.0264 39946.3 32
  150.0549 81961.1 66
  158.0375 104802.7 85
  167.9972 90568 73
  170.0003 1048514.1 853
  171.008 905149.1 737
  179.058 97845.6 79
  183.9954 742405.7 604
  186.0314 223988.4 182
  197.024 406121.2 330
  214.0267 129505.7 105
//