ACCESSION: MSBNK-BAFG-CSL23111012145
RECORD_TITLE: 2-Hydroxy-n-methyl-n-phenylpropanamide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fb9-9100000000-9129b62afe6b9641480a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.0231 2.1 42
  42.0344 0.5 10
  45.0337 2.2 44
  49.0076 0.6 12
  50.0149 5.5 111
  51.023 27.6 558
  52.0302 0.7 14
  56.0505 1.2 24
  63.0228 1 20
  65.0385 9.4 190
  66.0466 4.1 82
  77.0387 49.4 999
  78.0465 2.1 42
  79.0543 2.4 48
  89.0385 1.3 26
  90.0478 1.2 24
  91.0541 17 343
  92.0485 1.9 38
  93.0571 7.5 151
  102.0459 0.5 10
  103.0545 1.8 36
  104.0489 4.4 88
  105.0718 0.5 10
  106.0657 6.9 139
  117.0572 4.2 84
  118.0646 6.6 133
  132.084 0.6 12
//