ACCESSION: MSBNK-Athens_Univ-AU237162
RECORD_TITLE: Methylparaben; LC-ESI-QTOF; MS2; CE: Ramp 18.0-27.1 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2371

CH$NAME: Methylparaben
CH$NAME: methyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.0473441
CH$SMILES: COC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
CH$LINK: CAS 99-76-3
CH$LINK: CHEBI 31835
CH$LINK: KEGG D01400
CH$LINK: PUBCHEM CID:7456
CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7176
CH$LINK: COMPTOX DTXSID4022529

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.0-27.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.004 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0131
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0f79-3900000000-4b790e355b7593524f30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0175 C6H3O- 1 91.0189 -16.04
  92.0245 C6H4O- 1 92.0268 -24.49
  95.012 C5H3O2- 1 95.0139 -19.42
  108.0196 C6H4O2- 1 108.0217 -18.95
  121.0291 C7H5O2- 1 121.0295 -3.55
  123.0084 C6H3O3- 1 123.0088 -3.01
  136.0168 C7H4O3- 1 136.0166 1.46
  137.0194 C6[13]CH4O3- 1 137.0194 0.19
  151.0401 C8H7O3- 1 151.0401 0.47
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  91.0175 356 89
  92.0245 1728 434
  95.012 1536 385
  108.0196 1000 251
  121.0291 312 78
  123.0084 340 85
  136.0168 3976 999
  137.0194 444 111
  151.0401 2600 653
//