MassBank Record: UF423453



 Butylparaben; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF423453
RECORD_TITLE: Butylparaben; LC-ESI-ITFT; MS2; CE: 35; 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$LINK: CHEMSPIDER 6916
AC$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 35 (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-1900000000-831ef1d350d13780a329 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0268 C6H4O- 1 92.0268 0.57 93.0346 C6H5O- 1 93.0346 0.27 136.0166 C7H4O3- 1 136.0166 0.24 137.0244 C7H5O3- 1 137.0244 -0.18 149.0036 C11HO- 1 149.0033 1.9 149.0971 C10H13O- 1 149.0972 -0.65 193.0869 C11H13O3- 1 193.087 -0.68 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 92.0268 109474.2 132 93.0346 166202.2 201 136.0166 321122.5 389 137.0244 824439.8 999 149.0036 67380.9 81 149.0971 5200.8 6 193.0869 29336.5 35 //