ACCESSION: MSBNK-BAFG-CSL23111012149
RECORD_TITLE: 2-Hydroxy-n-methyl-n-phenylpropanamide; 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$NAME: 2-Hydroxy-n-methyl-n-phenylpropanamide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 6.763 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$SPLASH: splash10-0aru-4900000000-45c29aa6d10e4c3a4366
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  42.0336 0.9 29
  45.0333 1.8 58
  50.0148 0.6 19
  51.023 3.4 111
  55.0175 1 32
  56.0495 5.1 166
  65.0385 1.5 48
  66.0465 0.9 29
  77.0383 25 816
  78.0459 1.4 45
  79.0543 7 228
  91.0543 9.2 300
  92.0525 0.9 29
  92.0633 0.4 13
  93.0569 16.2 528
  94.0647 1.2 39
  102.0484 0.5 16
  103.0536 7.2 235
  104.0493 12.5 408
  105.0695 20.5 669
  106.0644 15.7 512
  107.0723 3 97
  108.0801 7.4 241
  115.0562 1.4 45
  117.0559 2.7 88
  118.0652 18.3 597
  119.0728 23.7 773
  120.0831 0.7 22
  132.0817 4.4 143
  133.09 1.4 45
  134.0629 0.5 16
  134.0958 30.6 999
  147.0668 1.1 35
  162.0902 5.6 182
//