ACCESSION: MSBNK-Eawag-EQ00381208
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3812
CH$NAME: Cloquintocet-mexyl
CH$NAME: heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H22ClNO3
CH$EXACT_MASS: 335.1288212
CH$SMILES: CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12
CH$IUPAC: InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3
CH$LINK: CAS 08.10.6343
CH$LINK: CHEBI 143155
CH$LINK: PUBCHEM CID:93528
CH$LINK: INCHIKEY COYBRKAVBMYYSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84430
AC$INSTRUMENT: Q Exactive Plus
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.722 min
MS$FOCUSED_ION: BASE_PEAK 336.1363
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1361
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 314351778.17
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0019-7900000000-85fc42595d42b8d855c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.94
  51.0229 C4H3+ 1 51.0229 0.44
  63.0229 C5H3+ 1 63.0229 0.25
  65.0387 C5H5+ 1 65.0386 1.63
  74.0151 C6H2+ 1 74.0151 0.42
  75.023 C6H3+ 1 75.0229 0.43
  76.0181 C5H2N+ 1 76.0182 -1.09
  76.0307 C6H4+ 1 76.0308 -0.83
  77.0022 C5HO+ 1 77.0022 -0.49
  88.0308 C7H4+ 1 88.0308 0.21
  89.0386 C7H5+ 1 89.0386 0.41
  90.0341 C6H4N+ 1 90.0338 3.35
  90.0466 C7H6+ 1 90.0464 2.22
  99.023 C8H3+ 1 99.0229 0.68
  100.0182 C7H2N+ 1 100.0182 0.44
  100.0307 C8H4+ 1 100.0308 -0.27
  102.0464 C8H6+ 1 102.0464 -0.02
  115.0417 C8H5N+ 1 115.0417 0.41
  116.0495 C8H6N+ 1 116.0495 0.52
  118.0287 C7H4NO+ 1 118.0287 -0.5
  122.9998 C7H4Cl+ 1 122.9996 1.89
  124.0074 C7H5Cl+ 1 124.0074 -0.49
  126.0339 C9H4N+ 1 126.0338 0.76
  127.0417 C9H5N+ 1 127.0417 0.59
  128.0496 C9H6N+ 1 128.0495 0.73
  134.0601 C8H8NO+ 1 134.06 0.42
  144.0446 C9H6NO+ 1 144.0444 1.64
  150.0111 C8H5ClN+ 1 150.0105 4.22
  151.0184 C8H6ClN+ 2 151.0183 0.57
  162.0106 C9H5ClN+ 2 162.0105 0.74
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0152 646710.5 19
  51.0229 1162773.1 34
  63.0229 3956104.8 116
  65.0387 595958.2 17
  74.0151 1711235.5 50
  75.023 4381103.5 129
  76.0181 643684.6 19
  76.0307 673339 19
  77.0022 1132015 33
  88.0308 618803.9 18
  89.0386 33821552 999
  90.0341 528941.6 15
  90.0466 972839.6 28
  99.023 5053242 149
  100.0182 4706181.5 139
  100.0307 1449986 42
  102.0464 780723.3 23
  115.0417 2091439.2 61
  116.0495 11561701 341
  118.0287 545648.2 16
  122.9998 769671.1 22
  124.0074 1012622.4 29
  126.0339 2255329.2 66
  127.0417 9383228 277
  128.0496 988511 29
  134.0601 17897244 528
  144.0446 1026485.7 30
  150.0111 876529.6 25
  151.0184 8101455.5 239
  162.0106 378180.4 11
//
