ACCESSION: MSBNK-BAFG-CSL23111027777
RECORD_TITLE: 2-Methylquinoline; LC-ESI-QTOF; MS2; 50 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 50
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$SPLASH: splash10-0fb9-8900000000-86f0910cc55030cc4cf1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.0154 2 27
  51.0232 24.5 341
  65.0393 0.8 11
  75.0232 4.5 62
  76.0305 1.6 22
  77.0391 71.6 999
  78.0466 1.5 20
  89.0396 3 41
  90.0476 1.1 15
  91.056 3.3 46
  101.0393 12 167
  102.0466 18.8 262
  103.0545 11.3 157
  115.0541 19 265
  116.0487 0.9 12
  116.063 2.4 33
  117.0579 3.4 47
  126.0483 0.7 9
  127.0537 1.3 18
  128.0499 22.5 313
  129.0574 3.7 51
  141.0582 1 13
  142.0665 5.2 72
  143.0732 16.8 234
  144.0818 6.6 92
//
