ACCESSION: MSBNK-Eawag-EQ01121808
RECORD_TITLE: Cloethocarb; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0ik9-9400000000-a7dd8702a74dff4e1138
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.87
  51.0229 C4H3+ 1 51.0229 0.19
  52.0182 C3H2N+ 1 52.0182 0.39
  53.0022 C3HO+ 1 53.0022 0.35
  53.0386 C4H5+ 1 53.0386 0.26
  60.984 C2H2Cl+ 1 60.984 0.65
  63.023 C5H3+ 1 63.0229 0.55
  64.0183 C4H2N+ 1 64.0182 1.84
  65.0386 C5H5+ 1 65.0386 0.09
  66.0101 C4H2O+ 1 66.01 1.07
  66.0338 C4H4N+ 1 66.0338 0.29
  72.984 C3H2Cl+ 1 72.984 0.41
  76.0182 C5H2N+ 1 76.0182 0.35
  77.0022 C5HO+ 1 77.0022 0.36
  77.0261 C5H3N+ 1 77.026 0.78
  77.0386 C6H5+ 1 77.0386 0.75
  78.01 C5H2O+ 1 78.01 -0.78
  78.0341 C5H4N+ 1 78.0338 2.96
  78.0462 C6H6+ 1 78.0464 -2.55
  79.0179 C5H3O+ 2 79.0178 1.21
  80.0496 C5H6N+ 1 80.0495 1.74
  84.984 C4H2Cl+ 1 84.984 0
  85.9792 C3HClN+ 1 85.9792 0.25
  86.9996 C4H4Cl+ 1 86.9996 -0.53
  88.9793 C3H2ClO+ 1 88.9789 4.81
  89.0387 C7H5+ 1 89.0386 1.46
  90.0099 C6H2O+ 1 90.01 -1.55
  90.0337 C6H4N+ 1 90.0338 -0.85
  91.9895 C5O2+ 2 91.9893 2.06
  96.9841 C5H2Cl+ 1 96.984 1.24
  97.992 C5H3Cl+ 1 97.9918 1.8
  98.9994 C5H4Cl+ 1 98.9996 -1.81
  104.0495 C7H6N+ 1 104.0495 0.12
  106.0286 C6H4NO+ 1 106.0287 -1.06
  107.0129 C6H3O2+ 2 107.0128 1.44
  111.995 C5H3ClN+ 1 111.9949 0.9
  112.9789 C5H2ClO+ 1 112.9789 0.43
  114.0101 C5H5ClN+ 2 114.0105 -3.49
  114.9947 C5H4ClO+ 1 114.9945 1.32
  116.9977 C4H4ClNO+ 1 116.9976 1.16
  124.9789 C6H2ClO+ 1 124.9789 0.05
  125.987 C6H3ClO+ 1 125.9867 2.66
  126.011 C6H5ClN+ 1 126.0105 3.83
  140.9739 C6H2ClO2+ 1 140.9738 0.76
  170.0003 C7H5ClNO2+ 2 170.0003 -0.18
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.0152 144280 61
  51.0229 446796 191
  52.0182 1330953.8 570
  53.0022 748718.6 321
  53.0386 160509.8 68
  60.984 97121.8 41
  63.023 682397.2 292
  64.0183 147978 63
  65.0386 308965 132
  66.0101 134527.2 57
  66.0338 129445.2 55
  72.984 1409177.2 604
  76.0182 701216.9 300
  77.0022 94053.6 40
  77.0261 108749.3 46
  77.0386 105688.3 45
  78.01 105315.7 45
  78.0341 247109.6 105
  78.0462 51100 21
  79.0179 123694.2 53
  80.0496 485264.8 208
  84.984 501514.4 215
  85.9792 68172.4 29
  86.9996 99001.6 42
  88.9793 68580 29
  89.0387 72400.8 31
  90.0099 63241.2 27
  90.0337 69051.5 29
  91.9895 59723.6 25
  96.9841 87866.2 37
  97.992 41068.2 17
  98.9994 226142.4 96
  104.0495 59316.9 25
  106.0286 41428.8 17
  107.0129 77422.7 33
  111.995 479014 205
  112.9789 2329283.8 999
  114.0101 186586.1 80
  114.9947 139397.8 59
  116.9977 52029.6 22
  124.9789 70134.9 30
  125.987 81793 35
  126.011 108736.5 46
  140.9739 875962.2 375
  170.0003 78211.5 33
//