ACCESSION: MSBNK-BAFG-CSL23111016104
RECORD_TITLE: Lumichrome; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-9100000000-b0501862dd7aa448e11f
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  37.0082 0.8 15
  39.0236 2.4 45
  49.0077 2.3 43
  50.0157 11 207
  51.0234 36.8 693
  52.0192 1 18
  52.0317 0.7 13
  61.0082 0.6 11
  62.0156 2.6 49
  63.0235 7.3 137
  64.0184 1.3 24
  65.039 9.1 171
  74.0154 4.3 81
  75.0233 8.3 156
  76.0192 2.3 43
  76.0303 3 56
  77.0391 53 999
  78.0335 1.1 20
  78.0476 1.7 32
  88.0293 0.6 11
  89.0392 13.5 254
  90.0337 2 37
  90.0464 1.6 30
  91.0547 6.1 114
  100.0214 0.6 11
  101.0394 1.7 32
  102.0337 3 56
  102.0467 3.7 69
  103.0407 1.2 22
  103.0537 2.5 47
  104.0505 1.9 35
  105.0455 1.9 35
  114.0347 0.7 13
  115.0421 1 18
  116.0493 4.8 90
  117.0578 1.5 28
  128.0518 0.6 11
  129.0445 2.1 39
  130.0399 1.2 22
  156.056 1.7 32
//