ACCESSION: MSBNK-BAFG-CSL23111027401
RECORD_TITLE: Guaifenesin; 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$NAME: Guaifenesin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 6.298 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$SPLASH: splash10-00fr-7900000000-c963cbded344c0f65de4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  31.0177 0.2 32
  39.0235 0.4 64
  41.0395 0.3 48
  45.0341 0.4 64
  51.0235 0.3 48
  53.04 0.1 16
  57.0331 0.9 145
  58.0281 0.1 16
  65.039 2.4 386
  66.0479 0.1 16
  72.986 0.6 96
  74.098 0.1 16
  77.0392 5 805
  79.0552 0.9 145
  81.0337 0.2 32
  91.0534 1.2 193
  92.0259 1 161
  92.0591 0.2 32
  93.0356 1.2 193
  93.0706 0.1 16
  95.0489 0.4 64
  100.0768 1.1 177
  100.0913 0.2 32
  103.0556 1.1 177
  105.0701 0.5 80
  108.0574 0.3 48
  110.0369 3.7 596
  116.9775 0.6 96
  120.0578 0.7 112
  121.0285 6.2 999
  122.0369 3.5 563
  147.0458 0.4 64
//