ACCESSION: MSBNK-BAFG-CSL23111027406
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$SPLASH: splash10-00fr-6900000000-ce3411b462df9e00a031
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.0236 0.2 54
  41.0378 0.2 54
  45.0336 0.2 54
  51.0237 0.5 134
  55.0534 0.2 54
  57.0329 0.6 161
  65.0387 1 269
  72.987 0.6 161
  77.0387 3.1 837
  79.0544 0.7 188
  91.0557 0.6 161
  92.0265 0.3 80
  93.0335 1.2 323
  93.0687 0.1 27
  95.05 0.8 216
  100.0783 0.7 188
  103.0532 0.9 242
  105.0706 0.5 134
  107.0494 0.1 27
  110.0368 2.7 729
  116.9762 0.3 80
  119.0516 0.1 27
  120.0551 0.3 80
  121.0295 3.7 999
  121.0622 0.6 161
  122.0361 3.3 890
  125.0632 0.3 80
  131.0379 0.1 27
  132.0318 0.2 54
  135.0819 0.3 80
//