ACCESSION: MSBNK-Eawag-EQ01121807
RECORD_TITLE: Cloethocarb; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-01ox-6900000000-ffb4849c6af6fbf1b0c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.49
  52.0182 C3H2N+ 1 52.0182 0.31
  52.0307 C4H4+ 1 52.0308 -0.4
  53.0021 C3HO+ 1 53.0022 -2.03
  53.0386 C4H5+ 1 53.0386 0.26
  60.9841 C2H2Cl+ 1 60.984 1.84
  63.0229 C5H3+ 1 63.0229 -0.66
  64.0183 C4H2N+ 1 64.0182 2.44
  65.0386 C5H5+ 1 65.0386 0.2
  66.0101 C4H2O+ 1 66.01 1.65
  66.034 C4H4N+ 1 66.0338 2.25
  72.984 C3H2Cl+ 1 72.984 0.93
  75.023 C6H3+ 1 75.0229 0.69
  76.0182 C5H2N+ 1 76.0182 0.25
  77.0386 C6H5+ 1 77.0386 0.45
  78.034 C5H4N+ 1 78.0338 2.67
  78.0465 C6H6+ 1 78.0464 1.56
  79.0178 C5H3O+ 1 79.0178 -0.24
  79.0415 C5H5N+ 1 79.0417 -1.57
  80.0495 C5H6N+ 1 80.0495 0.5
  84.9844 C4H2Cl+ 1 84.984 4.76
  86.9997 C4H4Cl+ 1 86.9996 1.57
  90.0339 C6H4N+ 1 90.0338 0.76
  93.0573 C6H7N+ 1 93.0573 -0.15
  97.9914 C5H3Cl+ 1 97.9918 -3.89
  98.9996 C5H4Cl+ 1 98.9996 0.27
  104.0495 C7H6N+ 1 104.0495 0.41
  106.0291 C6H4NO+ 1 106.0287 3.33
  107.013 C6H3O2+ 2 107.0128 2.08
  108.0444 C6H6NO+ 1 108.0444 -0.3
  111.9949 C5H3ClN+ 2 111.9949 0.02
  112.9789 C5H2ClO+ 1 112.9789 0.23
  114.0108 C5H5ClN+ 1 114.0105 2.87
  114.9947 C5H4ClO+ 1 114.9945 1.92
  124.0156 C3H7ClNO2+ 2 124.016 -3.3
  124.9791 C6H2ClO+ 1 124.9789 1.76
  125.987 C6H3ClO+ 1 125.9867 2.66
  127.9903 C5H3ClNO+ 1 127.9898 3.79
  140.9739 C6H2ClO2+ 1 140.9738 0.65
  142.0057 C6H5ClNO+ 1 142.0054 1.69
  143.0134 C6H6ClNO+ 2 143.0132 1.06
  154.9896 C7H4ClO2+ 1 154.9894 0.79
  155.9979 C7H5ClO2+ 1 155.9973 4.32
  170.0004 C7H5ClNO2+ 2 170.0003 0.63
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.023 161634.8 53
  52.0182 939463.4 309
  52.0307 48732.8 16
  53.0021 157613.6 51
  53.0386 109575.1 36
  60.9841 34856.4 11
  63.0229 267112.5 88
  64.0183 64260.5 21
  65.0386 400425.4 131
  66.0101 95504.5 31
  66.034 93013.5 30
  72.984 669844.8 220
  75.023 59760.4 19
  76.0182 433871.5 142
  77.0386 195473 64
  78.034 123253 40
  78.0465 56715.6 18
  79.0178 76104.9 25
  79.0415 35061 11
  80.0495 623062.9 205
  84.9844 162849.7 53
  86.9997 59555.9 19
  90.0339 65208.6 21
  93.0573 77344.4 25
  97.9914 72590.6 23
  98.9996 262315.7 86
  104.0495 75736.1 24
  106.0291 120935 39
  107.013 52885.7 17
  108.0444 173462.2 57
  111.9949 1309511.8 431
  112.9789 1535191 505
  114.0108 199573.3 65
  114.9947 200940.1 66
  124.0156 62426.6 20
  124.9791 59883.3 19
  125.987 221663.4 73
  127.9903 64799.3 21
  140.9739 3031057 999
  142.0057 95284.8 31
  143.0134 41443.6 13
  154.9896 76742.7 25
  155.9979 130456.7 42
  170.0004 516209.8 170
//