ACCESSION: MSBNK-UFZ-WANA3469237762PH
RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-01z9-0970000000-6b392a7e334f73b30904
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0002 C7H4Cl+ 1 122.9996 4.62
  127.0422 C9H5N+ 1 127.0417 4.68
  150.0112 C8H5ClN+ 1 150.0105 4.71
  154.0407 C11H6O+ 1 154.0413 -3.97
  162.0112 C9H5ClN+ 1 162.0105 4.48
  162.9952 C9H4ClO+ 1 162.9945 4.12
  163.9905 C8H3ClNO+ 1 163.9898 4.49
  164.0019 C9H5ClO+ 1 164.0023 -2.97
  178.0063 C9H5ClNO+ 1 178.0054 4.76
  180.0219 C9H7ClNO+ 1 180.0211 4.63
  187.9906 C10H3ClNO+ 1 187.9898 4.38
  188.0016 C11H5ClO+ 1 188.0023 -4.15
  190.0064 C10H5ClNO+ 1 190.0054 4.91
  206.0012 C10H5ClNO2+ 1 206.0003 4.45
  224.0119 C10H7ClNO3+ 1 224.0109 4.32
  233.9962 C11H5ClNO3+ 1 233.9952 4.25
  252.0068 C11H7ClNO4+ 1 252.0058 3.99
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  123.0002 8530.4 28
  127.0422 124654.5 423
  150.0112 86499.4 294
  154.0407 55341.7 188
  162.0112 280473.6 953
  162.9952 3770.4 12
  163.9905 24683.1 83
  164.0019 2213.9 7
  178.0063 39055.2 132
  180.0219 13416.7 45
  187.9906 41884.2 142
  188.0016 3353.7 11
  190.0064 5744.6 19
  206.0012 98718.1 335
  224.0119 163227.1 554
  233.9962 293897.2 999
  252.0068 21500.3 73
//