MassBank Record: MSBNK-BAFG-CSL23111016103
ACCESSION: MSBNK-BAFG-CSL23111016103
RECORD_TITLE: Lumichrome; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0ufr-9000000000-4b4c54d0b387a3a244ef
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
37.0081 0.7 18
38.0158 0.8 20
39.0235 2.8 72
44.0139 0.7 18
49.0084 2.6 67
50.0158 14.8 385
51.0237 38.4 999
52.0188 1 26
52.0314 0.5 13
61.008 1 26
62.0156 2.4 62
63.0231 7.1 184
64.0185 1.6 41
65.0392 5.5 143
74.0153 4.4 114
75.011 0.8 20
75.0231 7.2 187
76.0187 2.2 57
76.0307 2.5 65
77.0393 28.2 733
78.0461 1.5 39
86.0166 0.6 15
88.0308 0.6 15
89.0392 8.6 223
90.0339 0.9 23
90.0469 1.1 28
91.0543 2.2 57
99.0151 0.7 18
100.0178 0.8 20
101.0405 0.7 18
102.0354 1.7 44
102.047 2.7 70
103.0435 0.6 15
103.0549 1.1 28
104.0528 0.6 15
105.045 0.7 18
114.0344 0.8 20
116.0505 1.2 31
117.0572 0.9 23
129.045 0.4 10
130.0397 0.6 15
156.0559 0.6 15
//