ACCESSION: MSBNK-BAFG-CSL23111027415
RECORD_TITLE: 2,3,5-Trimethylpyrazine; 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$NAME: 2,3,5-Trimethylpyrazine
CH$COMPOUND_CLASS:
CH$FORMULA: C₇H₁₀N₂
CH$EXACT_MASS: 122.0844
CH$SMILES: N=1C=C(N=C(C1C)C)C
CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
CH$LINK: CAS 14667-55-1
CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-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 5.574 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 123.0917
MS$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$SPLASH: splash10-006x-9400000000-cef71e54abf4dbaf2a36
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  37.008 0.4 30
  38.0151 0.7 54
  39.0233 5.3 410
  41.0389 3 232
  42.034 10.7 828
  53.0384 1.5 116
  54.034 1.2 92
  55.0542 3.7 286
  66.0332 0.8 61
  67.041 0.8 61
  80.0506 1 77
  81.0551 0.6 46
  82.0654 2.5 193
  96.0808 0.5 38
  107.0609 2.2 170
  108.0688 1.2 92
  121.0772 0.7 54
  122.0836 0.8 61
  123.0917 12.9 999
//