ACCESSION: MSBNK-Athens_Univ-AU237258
RECORD_TITLE: Propylparaben; LC-ESI-QTOF; MS2; CE: 20 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 2372

CH$NAME: Propylparaben
CH$NAME: propyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂O₃
CH$EXACT_MASS: 180.0786442
CH$SMILES: CCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
CH$LINK: CAS 94-13-3
CH$LINK: CHEBI 32063
CH$LINK: KEGG D01422
CH$LINK: PUBCHEM CID:7175
CH$LINK: INCHIKEY QELSKZZBTMNZEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6907
CH$LINK: COMPTOX DTXSID4022527

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.291 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 179.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0714
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$SPLASH: splash10-000i-0900000000-33c4bb8f3aa111e3c3aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0292 C7H5O2- 1 121.0295 -2.1
  136.0154 C7H4O3- 1 136.0166 -8.85
  137.024 C7H5O3- 1 137.0244 -3.34
  138.0273 C6[13]CH5O3- 1 138.0272 0.24
  179.071 C10H11O3- 1 179.0714 -2.01
  180.0752 C9[13]CH11O3- 1 180.0742 5.58
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  121.0292 700 127
  136.0154 5488 999
  137.024 4900 891
  138.0273 376 68
  179.071 4860 884
  180.0752 536 97
//