MassBank Record: MSBNK-BAFG-CSL2311106567
ACCESSION: MSBNK-BAFG-CSL2311106567
RECORD_TITLE: Methacetin; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-006x-9700000000-f14b7825e13d1e3e7a56
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
43.0293 253.1 208
43.0548 13.8 11
65.044 222.3 183
66.0512 31.2 25
77.0422 277.8 228
79.0575 26.5 21
80.0526 141 116
81.0601 582.4 479
92.051 1043.6 859
93.059 1069.2 880
94.066 74.3 61
97.0658 31.8 26
107.0494 134.9 111
108.0452 70 57
109.0521 1040.4 857
123.0676 103.1 84
124.0759 1212.7 999
125.0617 43.4 35
148.0753 117 96
166.0857 324.3 267
//