ACCESSION: MSBNK-BAFG-CSL23111027400
RECORD_TITLE: Guaifenesin; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-00di-4900000000-32b540dd20e48cacd606
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.0385 0.2 22
  45.0335 1 111
  55.0519 0.2 22
  57.0332 2 222
  65.0399 1.5 166
  72.988 0.8 88
  77.0389 2.6 288
  79.0565 0.7 77
  91.0546 1.6 177
  92.0622 0.1 11
  93.0137 0.2 22
  93.0337 4.2 466
  93.0693 1.1 122
  95.0488 2.6 288
  100.0767 1.8 199
  102.0485 0.3 33
  103.0547 1.9 210
  105.0711 2.7 299
  107.0508 0.4 44
  108.0578 0.6 66
  110.0368 4.6 510
  115.0517 0.1 11
  116.9766 2.2 244
  120.054 0.5 55
  121.029 3.1 344
  121.0649 0.7 77
  122.0362 9 999
  123.0451 0.8 88
  125.061 2 222
  131.0484 0.6 66
  132.0558 0.3 33
  135.0622 0.1 11
  135.0807 0.9 99
  136.0509 0.8 88
  137.0637 0.3 33
  145.0695 0.2 22
  147.0422 0.1 11
  148.0451 0.2 22
  151.0798 0.3 33
  163.0752 0.6 66
//