ACCESSION: MSBNK-UFZ-UF415801
RECORD_TITLE: Butylparaben; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4158

CH$NAME: Butylparaben
CH$NAME: 4-Hydroxybenzoate-butyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄O₃
CH$EXACT_MASS: 194.0943
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.665 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 341.2101
MS$FOCUSED_ION: PRECURSOR_M/Z 195.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0072-9800000000-fe4706758a9d399987b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.18
  83.0603 C4H7N2+ 1 83.0604 -1.11
  95.049 C6H7O+ 1 95.0491 -1.51
  109.0394 C5H5N2O+ 1 109.0396 -1.85
  111.0551 C5H7N2O+ 1 111.0553 -1.73
  121.0282 C7H5O2+ 1 121.0284 -1.99
  139.0388 C7H7O3+ 1 139.039 -1.38
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0385 1500.8 97
  83.0603 6117.2 395
  95.049 15433.8 999
  109.0394 2771.9 179
  111.0551 1782.3 115
  121.0282 9116.3 590
  139.0388 9265.8 599
//