MassBank Record: MSBNK-BAFG-CSL2311106572
ACCESSION: MSBNK-BAFG-CSL2311106572
RECORD_TITLE: Methacetin; LC-ESI-QTOF; MS2; 40 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$NAME: Methacetin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.079
CH$SMILES: COc1ccc(NC(C)=O)cc1
CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
CH$LINK: CAS
51-66-1
CH$LINK: INCHIKEY
XVAIDCNLVLTVFM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 6.508 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863
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: splash10-0536-9300000000-c45a00cc5b7565bcd05d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
43.029 311.3 295
64.0359 34.3 32
65.0436 583.6 554
66.0513 194.3 184
67.0569 15.8 15
77.0417 587.9 558
78.0458 14.8 14
79.0566 27.5 26
80.052 727.2 691
81.0599 846.9 804
82.0436 17.9 17
92.049 813.8 773
93.0589 1051 999
94.0653 55.6 52
97.0649 19.7 18
107.0489 67.1 63
108.0446 225.3 214
109.0518 939.5 893
123.0672 79 75
124.0747 859.6 817
//