ACCESSION: MSBNK-BAFG-CSL23111012140
RECORD_TITLE: 2-Hydroxy-n-methyl-n-phenylpropanamide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fbc-9300000000-74399ac5c2a5ca4a1800
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0226 1 18
  42.0338 0.8 14
  45.0333 1.8 32
  50.0151 3.1 55
  51.0226 16.5 297
  53.0385 0.7 12
  56.0491 2.5 45
  65.0384 5.5 99
  66.0464 3.7 66
  77.0383 55.5 999
  78.0461 3 54
  79.0539 5.1 91
  89.0387 0.8 14
  90.0464 0.6 10
  91.0543 18.7 336
  92.0486 1.3 23
  92.0612 0.6 10
  93.0573 11.7 210
  102.0442 0.8 14
  103.0543 3.5 62
  104.0488 11.6 208
  105.0695 1.3 23
  106.0643 10.3 185
  107.0726 1.2 21
  115.0531 0.6 10
  117.0573 5 90
  118.0651 17.2 309
  119.0729 3.1 55
  132.0806 2.2 39
//