ACCESSION: MSBNK-BAFG-CSL23111027410
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$SPLASH: splash10-0006-9200000000-231e2a553440fef1039c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.023 6.6 419
  41.0388 4.8 305
  42.0339 15.7 999
  53.0383 2.5 159
  54.0339 1.4 89
  55.0543 3.9 248
  56.0492 0.7 44
  66.0332 0.9 57
  67.0421 1.9 120
  77.0372 0.5 31
  80.0489 2.8 178
  82.0648 1 63
  94.0649 0.5 31
  95.0622 0.5 31
  96.0788 0.8 50
  107.0606 2.3 146
  108.0676 1.6 101
  121.0762 1.8 114
  122.0846 1 63
  123.0925 3.5 222
//