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MassBank Record: MSBNK-Athens_Univ-AU236859

Butylparaben; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU236859
RECORD_TITLE: Butylparaben; LC-ESI-QTOF; MS2; CE: 30 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 2368

CH$NAME: Butylparaben
CH$NAME: butyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H14O3
CH$EXACT_MASS: 194.0942943
CH$SMILES: CCCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
CH$LINK: CAS 94-26-8
CH$LINK: CHEBI 88542
CH$LINK: KEGG D01420
CH$LINK: PUBCHEM CID:7184
CH$LINK: INCHIKEY QFOHBWFCKVYLES-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020209

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.436 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 193.087
MS$FOCUSED_ION: PRECURSOR_M/Z 193.087
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$SPLASH: splash10-000i-0900000000-24dba62ac886b3402699
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0306 C7H5O2- 1 121.0295 8.86
  136.0147 C7H4O3- 1 136.0166 -14.25
  137.0239 C7H5O3- 1 137.0244 -3.72
  193.0855 C11H13O3- 1 193.087 -8.1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  121.0306 468 725
  136.0147 588 912
  137.0239 644 999
  193.0855 364 564
//

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