MassBank Record: MSBNK-BAFG-CSL23111012147
ACCESSION: MSBNK-BAFG-CSL23111012147
RECORD_TITLE: 2-Hydroxy-n-methyl-n-phenylpropanamide; LC-ESI-QTOF; MS2; 90 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$NAME: 2-Hydroxy-n-methyl-n-phenylpropanamide
CH$COMPOUND_CLASS:
CH$FORMULA: C10H13NO2
CH$EXACT_MASS: 179.0946
CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O
CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3
CH$LINK: CAS
5455-67-4
CH$LINK: INCHIKEY
YOZNZNZSJNNALS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6.763 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 180.1019
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: splash10-0udi-9000000000-859b3e8a1808dbc6044f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
37.0068 0.5 20
38.0147 0.4 16
39.0226 2.2 88
42.0343 0.4 16
45.0331 1.3 52
49.0071 1.3 52
50.0149 9.8 393
51.0228 24.9 999
52.0301 0.4 16
63.0213 1.4 56
65.0383 5.5 220
66.0465 1.3 52
74.015 0.5 20
75.0228 0.6 24
77.0383 14.3 573
78.0452 0.9 36
79.055 0.6 24
89.0379 1.8 72
90.0454 0.8 32
91.0538 3.9 156
92.048 0.8 32
93.0568 1.1 44
106.0664 0.7 28
117.0581 0.9 36
118.0651 0.5 20
//