MassBank Record: MSBNK-BAFG-CSL23111027393
ACCESSION: MSBNK-BAFG-CSL23111027393
RECORD_TITLE: 4`-Aminoacetanilide; LC-ESI-QTOF; MS2; 50 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$NAME: 4`-Aminoacetanilide
CH$COMPOUND_CLASS:
CH$FORMULA: C8H10N2O
CH$EXACT_MASS: 150.0793
CH$SMILES: CC(=O)NC1=CC=C(C=C1)N
CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
CH$LINK: CAS
122-80-5
CH$LINK: INCHIKEY
CHMBIJAOCISYEW-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 2.212 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0866
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: splash10-00kf-9100000000-ea5daf4c1e28b1ccc6bc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
38.0143 0.4 16
39.0231 8.3 335
43.0178 13.4 541
54.0336 0.4 16
65.0384 24.7 999
66.0339 0.6 24
66.0463 1.8 72
67.0413 1 40
80.0499 3.5 141
81.056 1.3 52
82.0644 0.8 32
92.0495 7.5 303
93.0575 9.9 400
107.0604 2.8 113
108.0689 8.9 359
109.0769 0.4 16
//