ACCESSION: MSBNK-BAFG-CSL23111016105
RECORD_TITLE: Lumichrome; LC-ESI-QTOF; MS2; 80 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$NAME: Lumichrome
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₀N₄O₂
CH$EXACT_MASS: 242.0804
CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
CH$LINK: CAS 1086-80-2
CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.067 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 243.0877
MS$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$SPLASH: splash10-004i-9200000000-c717d38b8692334541f9
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0232 2 22
  49.008 1.6 17
  50.0155 7.5 83
  51.0236 31.5 352
  62.0154 1 11
  63.024 6.6 73
  64.019 1.4 15
  65.0389 10.8 120
  74.0157 1.9 21
  75.0238 8.3 92
  76.0186 2 22
  76.0308 2.4 26
  77.0393 89.2 999
  78.0333 1 11
  78.0469 3 33
  89.0393 19.1 213
  90.0352 1.4 15
  90.0452 1.5 16
  91.0546 14.8 165
  100.0187 0.9 10
  101.039 3.3 36
  102.0341 4.6 51
  102.0467 6.1 68
  103.0417 1.6 17
  103.0543 8.3 92
  104.0494 3.6 40
  105.0456 2.9 32
  114.0345 1.9 21
  115.0431 1.7 19
  116.0501 12.6 141
  117.0577 4.4 49
  118.0658 1 11
  128.0501 1.6 17
  129.0448 4.3 48
  130.041 2.7 30
  131.0614 0.9 10
  142.0515 1.4 15
  156.0561 3.7 41
//