ACCESSION: MSBNK-BAFG-CSL23111027402
RECORD_TITLE: Guaifenesin; 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$NAME: Guaifenesin
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₀H₁₄O₄
CH$EXACT_MASS: 198.0892
CH$SMILES: COC1=CC=CC=C1OCC(CO)O
CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
CH$LINK: CAS 93-14-1
CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$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 6.298 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 199.0965
MS$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$SPLASH: splash10-00fr-9600000000-95763a94b9c61eae943c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  31.0182 0.3 51
  39.0241 0.4 68
  41.0384 0.2 34
  45.0331 0.3 51
  51.0222 1.7 292
  52.0324 0.1 17
  53.0408 0.1 17
  54.0514 0.1 17
  55.0579 0.2 34
  57.0334 0.5 86
  58.0305 0.1 17
  64.0304 0.6 103
  65.039 2.3 396
  72.9865 0.5 86
  77.0383 4.6 792
  79.0545 0.6 103
  81.0353 0.3 51
  82.0404 0.1 17
  91.0549 1.5 258
  92.0268 0.9 155
  93.029 0.3 51
  93.0687 0.1 17
  95.0466 0.1 17
  100.0773 0.6 103
  103.0552 0.3 51
  107.0551 0.2 34
  110.0363 2.7 465
  115.0554 0.1 17
  121.0289 5.8 999
  122.0368 1.3 223
  131.0496 0.1 17
//