MassBank Record: MSBNK-BAFG-CSL2311109279
ACCESSION: MSBNK-BAFG-CSL2311109279
RECORD_TITLE: Drometrizole; LC-ESI-QTOF; MS2; 80 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$NAME: Drometrizole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C13H11N3O
CH$EXACT_MASS: 225.0902
CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2
CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3
CH$LINK: CAS
2440-22-4
CH$LINK: INCHIKEY
MCPKSFINULVDNX-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 15.201 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0975
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-9700000000-d6adbc55f2af459afc0c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
64.0319 0.5 16
74.0205 0.6 19
75.0281 1.2 39
76.0369 0.6 19
77.0441 30.2 999
78.0388 3.8 125
79.0469 4.5 148
80.0551 0.8 26
89.0421 0.4 13
92.0546 1 33
93.0611 0.4 13
101.041 1.4 46
102.0473 1.8 59
103.0452 0.6 19
105.047 7.1 234
115.0538 1.6 52
120.0584 0.5 16
126.0462 2.3 76
127.0558 5.3 175
128.0511 1.9 62
128.0632 0.9 29
129.0482 0.5 16
139.0544 0.9 29
140.0496 0.6 19
150.0464 0.9 29
151.0563 0.8 26
152.062 1.5 49
153.0563 0.8 26
154.0648 1.5 49
155.0605 0.6 19
164.0512 1 33
166.0621 1 33
167.0745 0.9 29
178.0652 0.4 13
181.0748 1.1 36
182.0748 0.4 13
//