ACCESSION: MSBNK-LCSB-LU057551
RECORD_TITLE: Heptylparaben; LC-ESI-QFT; MS2; CE: 15; 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 575
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5543
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5540
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Heptylparaben
CH$NAME: heptyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₀O₃
CH$EXACT_MASS: 236.1412
CH$SMILES: CCCCCCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
CH$LINK: CAS 108-75-8
CH$LINK: CHEBI 34788
CH$LINK: KEGG C14718
CH$LINK: PUBCHEM CID:14138
CH$LINK: INCHIKEY ZTJORNVITHUQJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13515

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 19.502 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 235.1339
MS$FOCUSED_ION: PRECURSOR_M/Z 235.134
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 90306441.67285
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$SPLASH: splash10-000i-0090000000-ec5ff38f1a0a91942ab7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.027 C6H4O- 1 92.0268 2.58
  93.0346 C6H5O- 1 93.0346 0.44
  108.0217 C6H4O2- 1 108.0217 0.17
  120.022 C7H4O2- 1 120.0217 2.84
  136.0166 C7H4O3- 1 136.0166 0.23
  137.0245 C7H5O3- 1 137.0244 0.25
  235.1339 C14H19O3- 1 235.134 -0.16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  92.027 276711.4 5
  93.0346 479927.8 10
  108.0217 71180.3 1
  120.022 52747.5 1
  136.0166 1663053.6 35
  137.0245 2212263.5 46
  235.1339 47080236 999
//