ACCESSION: MSBNK-UFZ-WANA346913D9F1PH
RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Quinmerac BH518-2
CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₆ClNO₄
CH$EXACT_MASS: 250.998535352
CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1
CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17)
CH$LINK: CAS 90717-07-0
CH$LINK: PUBCHEM CID:13309794
CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14718821
CH$LINK: COMPTOX DTXSID00536258

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.336 min

MS$FOCUSED_ION: BASE_PEAK 252.0068
MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3111558.75
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 3.11.2

PK$SPLASH: splash10-001i-0090000000-77e0571e400c5d09e316
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.011 C9H5ClN+ 1 162.0105 3.22
  224.0119 C10H7ClNO3+ 1 224.0109 4.33
  233.9962 C11H5ClNO3+ 1 233.9952 4.15
  252.0068 C11H7ClNO4+ 1 252.0058 4.02
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  162.011 3068.9 3
  224.0119 13384.1 14
  233.9962 940891.3 999
  252.0068 71732.7 76
//