ACCESSION: MSBNK-Eawag-EQ01121806
RECORD_TITLE: Cloethocarb; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01vo-1900000000-c6707a26a0cec6f045aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0183 C3H2N+ 1 52.0182 2.37
  53.0386 C4H5+ 1 53.0386 0.69
  65.0386 C5H5+ 1 65.0386 0.55
  72.9841 C3H2Cl+ 1 72.984 1.87
  76.0186 C5H2N+ 1 76.0182 4.97
  77.0387 C6H5+ 1 77.0386 2.03
  80.0495 C5H6N+ 1 80.0495 0.31
  90.0341 C6H4N+ 1 90.0338 3.55
  92.0494 C6H6N+ 1 92.0495 -0.59
  93.0576 C6H7N+ 1 93.0573 3.3
  98.9997 C5H4Cl+ 1 98.9996 0.66
  101.0029 C4H4ClN+ 1 101.0027 2.23
  104.0498 C7H6N+ 1 104.0495 3.2
  108.0445 C6H6NO+ 1 108.0444 1.04
  111.9949 C5H3ClN+ 2 111.9949 0.43
  112.9791 C5H2ClO+ 1 112.9789 2.39
  113.0152 C6H6Cl+ 1 113.0153 -0.73
  114.0108 C5H5ClN+ 1 114.0105 2.2
  114.9949 C5H4ClO+ 1 114.9945 2.98
  123.068 C7H9NO+ 1 123.0679 1.31
  125.987 C6H3ClO+ 1 125.9867 2.6
  126.0105 C6H5ClN+ 2 126.0105 0.13
  127.9898 C5H3ClNO+ 2 127.9898 0.64
  128.998 C5H4ClNO+ 1 128.9976 3.3
  133.0521 C8H7NO+ 1 133.0522 -1.15
  139.9899 C6H3ClNO+ 2 139.9898 1.14
  140.9739 C6H2ClO2+ 1 140.9738 0.54
  142.0058 C6H5ClNO+ 1 142.0054 2.55
  143.0132 C6H6ClNO+ 2 143.0132 -0.33
  149.0234 C8H5O3+ 2 149.0233 0.25
  154.9891 C7H4ClO2+ 1 154.9894 -1.87
  155.9843 C9O3+ 2 155.9842 0.91
  155.9977 C7H5ClO2+ 1 155.9973 2.66
  170.0004 C7H5ClNO2+ 2 170.0003 0.27
  202.0037 C8H7ClO4+ 1 202.0027 4.57
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  52.0183 249868.9 82
  53.0386 48141.1 15
  65.0386 280629.4 92
  72.9841 121113.4 40
  76.0186 89418.3 29
  77.0387 130621.9 43
  80.0495 338015.5 111
  90.0341 81068.9 26
  92.0494 45704.7 15
  93.0576 135772.2 44
  98.9997 235660.9 77
  101.0029 44557.9 14
  104.0498 67634.9 22
  108.0445 540139.8 178
  111.9949 1555580 514
  112.9791 145503.2 48
  113.0152 68218.1 22
  114.0108 124789.3 41
  114.9949 42937.4 14
  123.068 63641.9 21
  125.987 181886.7 60
  126.0105 121953.1 40
  127.9898 144438.7 47
  128.998 65491 21
  133.0521 36915.1 12
  139.9899 1136898.2 375
  140.9739 3022620.2 999
  142.0058 87416 28
  143.0132 255001.2 84
  149.0234 258725 85
  154.9891 282347.6 93
  155.9843 171818.9 56
  155.9977 667890.9 220
  170.0004 1931883.9 638
  202.0037 226523.1 74
//