ACCESSION: MSBNK-LCSB-LU078052
RECORD_TITLE: Benzylparaben; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 780
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4338
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4336
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Benzylparaben
CH$NAME: benzyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.0786
CH$SMILES: OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
CH$LINK: CAS 94-18-8
CH$LINK: CHEBI 34571
CH$LINK: KEGG C14393
CH$LINK: PUBCHEM CID:7180
CH$LINK: INCHIKEY MOZDKDIOPSPTBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6912

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.507 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 227.0714
MS$FOCUSED_ION: PRECURSOR_M/Z 227.0714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 67381102.05176
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 2.99.2

PK$SPLASH: splash10-000i-1920000000-0799915ca2c10546ab9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9982 C3HO2- 1 68.9982 -0.37
  69.0346 C4H5O- 1 69.0346 -0.5
  70.006 C3H2O2- 1 70.006 -0.92
  71.0138 C3H3O2- 1 71.0139 -0.06
  79.0188 C5H3O- 1 79.0189 -1.37
  79.9903 C4O2- 1 79.9904 -1.1
  82.006 C4H2O2- 1 82.006 0.13
  92.0267 C6H4O- 1 92.0268 -0.74
  95.0139 C5H3O2- 1 95.0139 0.06
  106.006 C6H2O2- 1 106.006 0.05
  107.0502 C7H7O- 1 107.0502 -0.77
  108.0217 C6H4O2- 1 108.0217 0.05
  123.0088 C6H3O3- 1 123.0088 0.15
  136.0165 C7H4O3- 1 136.0166 -0.52
  183.0815 C13H11O- 1 183.0815 -0.26
  227.0714 C14H11O3- 1 227.0714 -0.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.9982 35878.5 1
  69.0346 35794 1
  70.006 28538.4 1
  71.0138 23561.8 1
  79.0188 31231.8 1
  79.9903 22798.1 1
  82.006 126983.7 6
  92.0267 1170508.6 58
  95.0139 1713674.4 85
  106.006 78170.2 3
  107.0502 25166.2 1
  108.0217 1581712 78
  123.0088 231661.5 11
  136.0165 20103390 999
  183.0815 330158.5 16
  227.0714 5957009.5 296
//