MassBank Record: UF415652



 Ethylparaben; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF415652
RECORD_TITLE: Ethylparaben; LC-ESI-ITFT; MS2; CE: 80; 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 4156

CH$NAME: Ethylparaben CH$NAME: 4-Hydroxybenzoate-ethyl CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H10O3 CH$EXACT_MASS: 166.0630 CH$SMILES: CCOC(=O)C1=CC=C(O)C=C1 CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 121-58-4 CH$LINK: CHEBI 31575 CH$LINK: KEGG D01647 CH$LINK: PUBCHEM CID:8434 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13846749
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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$CHROMATOGRAPHY: RETENTION_TIME 21.840 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.0507 MS$FOCUSED_ION: PRECURSOR_M/Z 165.0557 MS$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: splash10-014i-0900000000-9a9b6e693b1424978dce PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0272 C6H4O- 1 92.0268 4.22 137.0244 C7H5O3- 1 137.0244 0.15 165.0557 C9H9O3- 1 165.0557 -0.03 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 92.0272 4370.3 37 137.0244 12904.2 112 165.0557 115080.8 999 //