ACCESSION: MSBNK-UFZ-UF423454
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 4234

CH$NAME: Butylparaben
CH$NAME: 4-Hydroxybenzoate-buthyl
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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 24.575 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 178.9779
MS$FOCUSED_ION: PRECURSOR_M/Z 193.087
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$SPLASH: splash10-000i-1900000000-ce6d6917117d7a334d95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0268 C6H4O- 1 92.0268 0.24
  93.0346 C6H5O- 1 93.0346 0.27
  136.0166 C7H4O3- 1 136.0166 -0.1
  137.0244 C7H5O3- 1 137.0244 -0.41
  149.0036 C11HO- 1 149.0033 2
  149.0968 C10H13O- 1 149.0972 -2.8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  92.0268 100331.2 115
  93.0346 168020.3 192
  136.0166 313249.2 359
  137.0244 870764.3 999
  149.0036 60268.8 69
  149.0968 6805.7 7
//