ACCESSION: MSBNK-UFZ-UF423353
RECORD_TITLE: Ethylparaben; 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 4233

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$LINK: CHEMSPIDER 13846749
CH$LINK: COMPTOX DTXSID9022528

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 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$SPLASH: splash10-000i-0900000000-2e5dbef1d0fad386068f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0268 C6H4O- 1 92.0268 0.07
  93.0346 C6H5O- 1 93.0346 0.11
  136.0166 C7H4O3- 1 136.0166 -0.1
  137.0244 C7H5O3- 1 137.0244 -0.41
  165.0556 C9H9O3- 1 165.0557 -0.86
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  92.0268 6653.4 10
  93.0346 43223.1 69
  136.0166 76835.8 123
  137.0244 620229.6 999
  165.0556 22111 35
//