ACCESSION: MSBNK-BAFG-CSL23111016093
RECORD_TITLE: Lumichrome; 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$NAME: Lumichrome
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-006t-0900000000-de8cc1ff171d48eb649a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  77.0391 17.8 134
  89.0393 2.1 15
  91.0549 13.6 102
  102.046 1.6 12
  103.0549 50.9 383
  104.0499 7.7 57
  116.0502 21.8 164
  117.0572 4.6 34
  118.0657 28.5 214
  128.05 6.4 48
  129.0451 1.8 13
  130.0655 28.7 216
  131.0737 1.8 13
  142.0535 2.2 16
  143.0608 6.7 50
  145.0764 59.3 446
  153.0451 4.5 33
  156.0563 4.1 30
  157.0648 23.4 176
  170.0721 64 481
  172.0876 113 850
  182.0717 3 22
  197.0821 3.7 27
  198.0669 132.7 999
  200.0834 8.1 60
  216.0783 2.2 16
  243.0887 13.1 98
//