ACCESSION: MSBNK-Athens_Univ-AU236757
RECORD_TITLE: Ethylparaben; LC-ESI-QTOF; MS2; CE: 10 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 2367

CH$NAME: Ethylparaben
CH$NAME: ethyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.0629942
CH$SMILES: CCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
CH$LINK: CAS 121-58-4
CH$LINK: CHEBI 31575
CH$LINK: KEGG D01647
CH$LINK: PUBCHEM CID:8434
CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13846749
CH$LINK: COMPTOX DTXSID9022528

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.094 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 165.0557
MS$FOCUSED_ION: PRECURSOR_M/Z 165.0557
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$SPLASH: splash10-014r-0900000000-f8e625a2de6fb1fb4c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0157 C7H4O3- 1 136.0166 -6.37
  137.0244 C7H5O3- 1 137.0244 0.07
  138.0275 C6[13]CH5O3- 1 138.0272 1.94
  165.0553 C9H9O3- 1 165.0557 -2.31
  166.0578 C8[13]CH9O3- 1 166.0585 -4.57
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  136.0157 9884 210
  137.0244 18556 394
  138.0275 2260 48
  165.0553 46988 999
  166.0578 7656 162
//