ACCESSION: MSBNK-LCSB-LU106052
RECORD_TITLE: Octylparaben; 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 1060
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5780
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Octylparaben
CH$NAME: octyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₃
CH$EXACT_MASS: 250.1569
CH$SMILES: CCCCCCCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
CH$LINK: CAS 1219-38-1
CH$LINK: PUBCHEM CID:14642
CH$LINK: INCHIKEY RIKCMEDSBFQFAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13976

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 19.955 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 249.1496
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 85065044.13086
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$SPLASH: splash10-0002-0390000000-3aecf158dfa2cb28733e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0059 C4H2O2- 1 82.006 -1.73
  92.0264 C6H4O- 1 92.0268 -4.17
  93.0346 C6H5O- 1 93.0346 0.17
  95.0139 C5H3O2- 1 95.0139 0.12
  108.0217 C6H4O2- 1 108.0217 0.27
  119.0138 C7H3O2- 1 119.0139 -0.62
  120.022 C7H4O2- 1 120.0217 2.47
  121.0294 C7H5O2- 1 121.0295 -0.67
  123.0088 C6H3O3- 1 123.0088 0.59
  136.0166 C7H4O3- 1 136.0166 -0.05
  137.0244 C7H5O3- 1 137.0244 -0.25
  205.1602 C14H21O- 1 205.1598 2.08
  249.1496 C15H21O3- 1 249.1496 -0.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  82.0059 28695.3 1
  92.0264 352334.9 13
  93.0346 2073786.5 80
  95.0139 361344.8 14
  108.0217 350159.2 13
  119.0138 89345.6 3
  120.022 30849 1
  121.0294 73569.2 2
  123.0088 46527.2 1
  136.0166 5070701 197
  137.0244 5367012.5 209
  205.1602 67917.4 2
  249.1496 25641694 999
//