ACCESSION: MSBNK-BAFG-CSL23111016099
RECORD_TITLE: Lumichrome; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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-9600000000-f2d8c9ea164c301c1272
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50.0156 4.4 41
  51.0235 18.6 173
  52.0187 1.3 12
  63.0235 3 27
  65.0388 9.5 88
  75.0235 5 46
  76.0187 1.7 15
  77.0393 107.2 999
  78.0471 2.3 21
  89.0391 17.2 160
  90.034 2 18
  90.0463 1.6 14
  91.0547 27.4 255
  92.051 1.2 11
  101.0386 4.3 40
  102.0343 5.8 54
  102.0466 7 65
  103.0422 1.4 13
  103.0546 30.8 287
  104.0498 9.2 85
  105.046 3.2 29
  115.042 1.4 13
  116.0498 30.5 284
  117.0578 8.9 82
  118.0656 5.3 49
  128.0502 3.7 34
  129.045 5.5 51
  130.0407 4.5 41
  130.0647 2.8 26
  142.0527 2.8 26
  143.06 1.7 15
  145.0768 2.6 24
  153.0455 1.2 11
  156.0566 6.7 62
  157.0632 1.9 17
  170.0715 1.3 12
//
