ACCESSION: MSBNK-UFZ-WANA346925AF82PH
RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.320 min

MS$FOCUSED_ION: BASE_PEAK 252.0067
MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3303917.5
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$SPLASH: splash10-0imi-0920000000-f6c0e45e85dd928f7d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0002 C7H4Cl+ 1 122.9996 4.99
  127.0423 C9H5N+ 1 127.0417 4.86
  150.0112 C8H5ClN+ 1 150.0105 4.91
  154.0407 C11H6O+ 1 154.0413 -3.88
  162.0113 C9H5ClN+ 1 162.0105 4.67
  162.995 C9H4ClO+ 1 162.9945 2.81
  163.9905 C8H3ClNO+ 1 163.9898 4.77
  164.0017 C9H5ClO+ 1 164.0023 -4
  168.0218 C8H7ClNO+ 1 168.0211 4.58
  178.0063 C9H5ClNO+ 1 178.0054 4.94
  180.0218 C9H7ClNO+ 1 180.0211 4.21
  187.9907 C10H3ClNO+ 1 187.9898 4.71
  188.0018 C11H5ClO+ 1 188.0023 -2.77
  190.0059 C10H5ClNO+ 1 190.0054 2.74
  206.0013 C10H5ClNO2+ 1 206.0003 4.52
  224.0119 C10H7ClNO3+ 1 224.0109 4.32
  233.9963 C11H5ClNO3+ 1 233.9952 4.38
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  123.0002 26230.3 96
  127.0423 223928 821
  150.0112 100976.9 370
  154.0407 108158.6 396
  162.0113 272314.3 999
  162.995 2823.9 10
  163.9905 31109.5 114
  164.0017 7602.3 27
  168.0218 5037.4 18
  178.0063 40963.6 150
  180.0218 12251.6 44
  187.9907 47026.6 172
  188.0018 9051 33
  190.0059 3959.9 14
  206.0013 60215.3 220
  224.0119 83470.7 306
  233.9963 92001.7 337
//