MassBank Record: MSBNK-BAFG-CSL2311096227
ACCESSION: MSBNK-BAFG-CSL2311096227
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: Acridine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C13H9N
CH$EXACT_MASS: 179.0735
CH$SMILES: c1ccc2nc3ccccc3cc2c1
CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
CH$LINK: CAS
260-94-6
CH$LINK: INCHIKEY
DZBUGLKDJFMEHC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.776 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0808
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: splash10-00di-9000000000-bd0522594db727911e55
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
52.0234 0.9 11
60.0039 2.2 27
73.0105 20.5 255
74.019 80 999
74.0526 1.1 13
75.0149 3.3 41
75.0261 12.4 154
76.0205 1.2 14
76.032 1.4 17
77.0427 1.2 14
84.0017 2.9 36
85.0098 17.6 219
85.0398 0.8 9
86.0173 14.4 179
87.0257 2.6 32
97.0087 9.6 119
98.0167 25.3 315
99.0116 3.1 38
99.0231 2.5 31
107.9986 1.1 13
109.0073 6.1 76
110.0151 5 62
120.0001 1 12
121.007 1.3 16
122.0152 3.5 43
123.0124 1 12
//