ACCESSION: MSBNK-Athens_Univ-AU237106
RECORD_TITLE: Methylparaben; LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.5 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.3-24.5 eV
AC$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 6.020 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 61.0391
MS$FOCUSED_ION: PRECURSOR_M/Z 153.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-d9067c29a53456e47ed5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0488 C3H7O+ 1 59.0491 -5.86
  81.07 C6H9+ 1 81.0699 2.12
  121.0282 C7H5O2+ 1 121.0284 -1.36
  122.0308 C6[13]CH5O2+ 1 122.0323 -12.67
  153.0533 C8H9O3+ 1 153.0546 -8.34
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.0488 380 59
  81.07 332 51
  121.0282 6388 999
  122.0308 756 118
  153.0533 2124 332
//