MassBank Record: MSBNK-BAFG-CSL23111016102
ACCESSION: MSBNK-BAFG-CSL23111016102
RECORD_TITLE: Lumichrome; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0udi-9000000000-8c8e49bcec16f12dfd94
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
37.0083 1.5 51
38.0162 1.1 37
39.0231 2.9 99
44.013 0.7 23
49.0076 4.2 143
50.0159 19.1 653
51.0233 29.2 999
52.0188 0.8 27
52.0317 0.7 23
60.0013 0.4 13
61.0077 2.3 78
62.0154 3.6 123
63.0233 5 171
64.0187 1.6 54
65.0391 1.9 65
73.0086 1 34
74.0155 7.9 270
75.0115 1.8 61
75.0235 5.3 181
76.0184 2.4 82
76.0309 1.2 41
77.0393 7.2 246
88.0182 0.5 17
89.0396 3.2 109
90.047 0.5 17
91.0539 0.5 17
//