ACCESSION: MSBNK-Eawag-EQ00381206
RECORD_TITLE: Cloquintocet-mexyl; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0ufr-0900000000-5403db1a1c56159b0044
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.51
  89.0386 C7H5+ 1 89.0386 -0.19
  116.0496 C8H6N+ 1 116.0495 0.91
  126.034 C9H4N+ 1 126.0338 1.06
  127.0417 C9H5N+ 1 127.0417 0.53
  128.0494 C9H6N+ 1 128.0495 -0.58
  129.057 C9H7N+ 1 129.0573 -2.68
  134.0602 C8H8NO+ 1 134.06 0.98
  144.0445 C9H6NO+ 1 144.0444 0.58
  151.0184 C8H6ClN+ 2 151.0183 0.57
  162.0105 C9H5ClN+ 2 162.0105 0.08
  163.0183 C9H6ClN+ 2 163.0183 -0.28
  164.026 C9H7ClN+ 2 164.0262 -0.64
  178.0053 C9H5ClNO+ 2 178.0054 -0.68
  179.0133 C9H6ClNO+ 2 179.0132 0.11
  180.0211 C9H7ClNO+ 2 180.0211 -0.05
  191.0136 C10H6ClNO+ 2 191.0132 1.74
  192.0211 C10H7ClNO+ 2 192.0211 0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0699 2964360.2 77
  89.0386 654242.6 17
  116.0496 892696.7 23
  126.034 1096813 28
  127.0417 5275862 138
  128.0494 1737165.1 45
  129.057 695688.3 18
  134.0602 3081844 80
  144.0445 2746975 72
  151.0184 38084476 999
  162.0105 11790569 309
  163.0183 1661513.9 43
  164.026 1939296.9 50
  178.0053 1103879.1 28
  179.0133 27936308 732
  180.0211 6096323.5 159
  191.0136 414177 10
  192.0211 15121220 396
//
