ACCESSION: MSBNK-BAFG-CSL23111012137
RECORD_TITLE: 2-Hydroxy-n-methyl-n-phenylpropanamide; 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$NAME: 2-Hydroxy-n-methyl-n-phenylpropanamide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0fvl-9800000000-1b1d75dd18567bce0a27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.0224 0.6 10
  42.0338 1.1 20
  45.0337 1.9 34
  50.0152 1.1 20
  51.023 9.3 169
  55.0179 0.8 14
  56.0496 5.8 105
  65.0389 3.3 60
  66.0467 1.9 34
  77.0386 54.8 999
  78.0472 2.4 43
  79.0543 10.4 189
  91.0548 18.2 331
  92.0476 0.7 12
  92.0603 1.3 23
  93.0572 18.9 344
  94.0641 1.1 20
  103.0541 8.1 147
  104.0497 21.8 397
  105.0701 7.4 134
  106.0649 15.8 288
  107.073 3.7 67
  108.0806 1.9 34
  115.0536 1.8 32
  117.0577 4.7 85
  118.0655 34.2 623
  119.073 16 291
  132.0806 6.5 118
  133.0886 1.3 23
  134.0959 4.9 89
  146.0598 0.7 12
//