ACCESSION: MSBNK-Eawag-EQ00381207
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0ugi-1900000000-df46b37364a580056532
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.81
  57.0699 C4H9+ 1 57.0699 0.17
  63.0228 C5H3+ 1 63.0229 -1.63
  75.0229 C6H3+ 1 75.0229 -0.48
  77.0022 C5HO+ 1 77.0022 -0.29
  89.0386 C7H5+ 1 89.0386 0.24
  99.023 C8H3+ 1 99.0229 0.37
  100.0182 C7H2N+ 1 100.0182 0.21
  102.0465 C8H6+ 1 102.0464 1.25
  115.0417 C8H5N+ 1 115.0417 0.21
  116.0495 C8H6N+ 1 116.0495 0.39
  124.0075 C7H5Cl+ 1 124.0074 0.74
  126.0339 C9H4N+ 1 126.0338 0.82
  127.0417 C9H5N+ 1 127.0417 0.41
  128.0495 C9H6N+ 1 128.0495 0.13
  129.0569 C9H7N+ 1 129.0573 -2.92
  134.0601 C8H8NO+ 1 134.06 0.19
  144.0445 C9H6NO+ 1 144.0444 0.68
  150.0106 C8H5ClN+ 2 150.0105 0.66
  151.0184 C8H6ClN+ 2 151.0183 0.47
  162.0105 C9H5ClN+ 2 162.0105 -0.11
  163.0184 C9H6ClN+ 2 163.0183 0.28
  178.0055 C9H5ClNO+ 2 178.0054 0.52
  179.0131 C9H6ClNO+ 2 179.0132 -0.92
  180.0211 C9H7ClNO+ 2 180.0211 0.21
  192.021 C10H7ClNO+ 2 192.0211 -0.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0231 351610.7 10
  57.0699 910010.2 27
  63.0228 509053.1 15
  75.0229 1715857.2 52
  77.0022 724333.4 22
  89.0386 9241138 283
  99.023 1980176.5 60
  100.0182 1726614.4 52
  102.0465 852746.9 26
  115.0417 1064424.6 32
  116.0495 7480895.5 229
  124.0075 1457664.9 44
  126.0339 4166155.2 127
  127.0417 13430860 411
  128.0495 1345374.4 41
  129.0569 625798.6 19
  134.0601 19379502 594
  144.0445 3907695 119
  150.0106 779768.2 23
  151.0184 32575282 999
  162.0105 4188293.2 128
  163.0184 1041373.1 31
  178.0055 925992.2 28
  179.0131 2391708.2 73
  180.0211 1416959.5 43
  192.021 848758.6 26
//
