MassBank Record: MSBNK-UFZ-WANA2392237762PH
ACCESSION: MSBNK-UFZ-WANA2392237762PH
RECORD_TITLE: Quinmerac; 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$NAME: Quinmerac
CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H8ClNO2
CH$EXACT_MASS: 221.024356176
CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2
CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
CH$LINK: CAS
90717-03-6
CH$LINK: CHEBI
84199
CH$LINK: KEGG
C18891
CH$LINK: PUBCHEM
CID:91749
CH$LINK: INCHIKEY
ALZOLUNSQWINIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82847
CH$LINK: COMPTOX
DTXSID1042364
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.811 min
MS$FOCUSED_ION: BASE_PEAK 222.0321
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6965257.5
MS$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$SPLASH: splash10-0f96-0940000000-d4c3df95d1f1428118ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0465 C9H6+ 1 114.0464 1.26
140.0494 C10H6N+ 1 140.0495 -0.29
141.0572 C10H7N+ 1 141.0573 -0.95
149.0151 C9H6Cl+ 1 149.0153 -0.8
158.0597 C10H8NO+ 1 158.06 -2.34
174.01 C10H5ClN+ 1 174.0105 -2.89
175.0179 C10H6ClN+ 1 175.0183 -2.27
176.0261 C10H7ClN+ 1 176.0262 -0.43
194.0366 C10H9ClNO+ 1 194.0367 -0.44
204.0209 C11H7ClNO+ 1 204.0211 -1.03
222.0314 C11H9ClNO2+ 1 222.0316 -0.85
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
114.0465 2985.3 3
140.0494 247030.9 300
141.0572 522268.7 635
149.0151 341631.9 415
158.0597 3717.8 4
174.01 1187 1
175.0179 3174.5 3
176.0261 485257.8 590
194.0366 98495.5 119
204.0209 820551.5 999
222.0314 32794.8 39
//