ACCESSION: MSBNK-Athens_Univ-AU237101
RECORD_TITLE: Methylparaben; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.999 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$FOCUSED_ION: BASE_PEAK 153.0532
MS$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$SPLASH: splash10-0udi-0900000000-6e5b508b9a7aa3ae3ea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0269 C7H5O2+ 1 121.0284 -12.54
  153.0527 C8H9O3+ 1 153.0546 -12.34
  154.0575 C7[13]CH9O3+ 1 154.0585 -6.76
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  121.0269 5584 411
  153.0527 13544 999
  154.0575 1000 73
//