ACCESSION: MSBNK-Athens_Univ-AU236862
RECORD_TITLE: Butylparaben; LC-ESI-QTOF; MS2; CE: Ramp 19.7-29.6 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$LINK: CHEMSPIDER 6916
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.7-29.6 eV
AC$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 9.406 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0131
MS$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$SPLASH: splash10-000f-8900000000-f2c3927325612367b211
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0053 C3H2O2- 1 70.006 -10.05
  71.0491 C4H7O- 1 71.0502 -15.62
  82.0041 C4H2O2- 1 82.006 -23.44
  91.0179 C6H3O- 1 91.0189 -11.59
  92.0251 C6H4O- 1 92.0268 -18.26
  93.0328 C6H5O- 1 93.0346 -19.11
  94.0353 C5[13]CH5O- 1 94.0374 -22.24
  95.0115 C5H3O2- 1 95.0139 -24.98
  108.0203 C6H4O2- 1 108.0217 -12.83
  121.0287 C7H5O2- 1 121.0295 -6.56
  123.0083 C6H3O3- 1 123.0088 -4.08
  136.017 C7H4O3- 1 136.0166 3.3
  137.0242 C7H5O3- 1 137.0244 -1.63
  138.0269 C6[13]CH5O3- 1 138.0272 -2.37
  193.0868 C11H13O3- 1 193.087 -1.34
  194.0903 C10[13]CH13O3- 1 194.0898 2.31
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0053 432 32
  71.0491 2184 165
  82.0041 792 59
  91.0179 1248 94
  92.0251 5124 388
  93.0328 13188 999
  94.0353 452 34
  95.0115 4788 362
  108.0203 3092 234
  121.0287 728 55
  123.0083 1080 81
  136.017 8992 681
  137.0242 7444 563
  138.0269 444 33
  193.0868 7700 583
  194.0903 1148 86
//