ACCESSION: MSBNK-BAFG-CSL23111027781
RECORD_TITLE: 2-Methylquinoline; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-Methylquinoline
CH$FORMULA: C10H9N
CH$EXACT_MASS: 143.0735
CH$SMILES: CC1=NC2=CC=CC=C2C=C1
CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3
CH$LINK: CAS 91-63-4
CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.69 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-002f-1900000000-a9526f7052fabb014e13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0231 7.8 101
  77.0388 38.5 498
  78.0463 0.9 11
  90.0457 0.9 11
  91.0543 3.2 41
  101.0389 8.4 108
  102.0463 10 129
  103.0544 22.6 292
  115.0546 12.9 167
  116.0493 1.3 16
  116.062 2.4 31
  117.0678 6.3 81
  127.0549 5.9 76
  128.0499 41.1 532
  129.0588 5.5 71
  142.0663 6.6 85
  143.0732 31.1 402
  144.0812 77.1 999
//
