ACCESSION: MSBNK-Eawag-EQ01121805
RECORD_TITLE: Cloethocarb; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00dl-0900000000-3b46ff65c8e906c97d04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.73
  77.0389 C6H5+ 1 77.0386 3.92
  80.0495 C5H6N+ 1 80.0495 0.21
  90.0341 C6H4N+ 1 90.0338 3.55
  92.0496 C6H6N+ 1 92.0495 1.49
  93.0572 C6H7N+ 1 93.0573 -1.13
  95.0492 C3H10ClN+ 2 95.0496 -4.03
  98.9998 C5H4Cl+ 1 98.9996 1.5
  104.0493 C7H6N+ 1 104.0495 -1.64
  105.0573 C7H7N+ 1 105.0573 0.28
  108.0445 C6H6NO+ 1 108.0444 1.25
  111.9949 C5H3ClN+ 2 111.9949 0.56
  113.0153 C6H6Cl+ 1 113.0153 0.42
  123.0678 C7H9NO+ 1 123.0679 -0.24
  125.9871 C6H3ClO+ 1 125.9867 3.33
  126.0104 C6H5ClN+ 2 126.0105 -0.59
  127.0181 C6H6ClN+ 2 127.0183 -1.54
  127.9901 C5H3ClNO+ 1 127.9898 2.42
  128.9978 C5H4ClNO+ 1 128.9976 1.65
  133.0524 C8H7NO+ 1 133.0522 1.6
  136.0395 C7H6NO2+ 1 136.0393 1.12
  139.9899 C6H3ClNO+ 2 139.9898 1.03
  140.9738 C6H2ClO2+ 1 140.9738 -0.22
  142.0053 C6H5ClNO+ 2 142.0054 -0.67
  143.0133 C6H6ClNO+ 2 143.0132 0.42
  143.0262 C7H8ClO+ 1 143.0258 2.32
  149.0233 C8H5O3+ 2 149.0233 0.05
  154.9893 C7H4ClO2+ 1 154.9894 -0.98
  155.9842 C9O3+ 2 155.9842 0.03
  155.9976 C7H5ClO2+ 1 155.9973 2.17
  158.0004 C6H5ClNO2+ 2 158.0003 0.16
  164.0342 C8H6NO3+ 1 164.0342 -0.33
  170.0003 C7H5ClNO2+ 2 170.0003 0
  171.0074 C10H3O3+ 2 171.0077 -1.33
  197.0241 C9H8ClNO2+ 1 197.0238 1.44
  202.0028 C8H7ClO4+ 1 202.0027 0.26
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0384 192893.6 67
  77.0389 61156.1 21
  80.0495 206402.5 71
  90.0341 65662.7 22
  92.0496 77775.9 27
  93.0572 99466.8 34
  95.0492 93578.9 32
  98.9998 147737.2 51
  104.0493 75681.5 26
  105.0573 53249.8 18
  108.0445 690181.7 239
  111.9949 843141.6 292
  113.0153 80952.3 28
  123.0678 386489.6 134
  125.9871 99883 34
  126.0104 84819.2 29
  127.0181 51039.5 17
  127.9901 97736.2 33
  128.9978 160978.4 55
  133.0524 69875.9 24
  136.0395 106456.3 36
  139.9899 1167079.1 405
  140.9738 1247304.6 433
  142.0053 68983.6 23
  143.0133 580917.1 201
  143.0262 78697.2 27
  149.0233 144585.6 50
  154.9893 203254.9 70
  155.9842 199375.3 69
  155.9976 712758.2 247
  158.0004 139180.6 48
  164.0342 36817.3 12
  170.0003 2875944.5 999
  171.0074 177053.8 61
  197.0241 131819.8 45
  202.0028 447600.3 155
//