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MassBank Record: LU057552

Heptylparaben; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU057552
RECORD_TITLE: Heptylparaben; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 5546
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5541

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.502 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 89201117.9375
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$SPLASH: splash10-000i-1390000000-dc943daef68ca276398c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.006 C4H2O2- 1 82.006 -0.6
  91.0189 C6H3O- 1 91.0189 -0.06
  92.0264 C6H4O- 1 92.0268 -4.3
  93.0346 C6H5O- 1 93.0346 0.2
  95.0139 C5H3O2- 1 95.0139 0.07
  108.0217 C6H4O2- 1 108.0217 0.38
  119.0139 C7H3O2- 1 119.0139 0.01
  120.0219 C7H4O2- 1 120.0217 1.57
  121.0293 C7H5O2- 1 121.0295 -1.82
  123.0086 C6H3O3- 1 123.0088 -0.97
  136.0166 C7H4O3- 1 136.0166 0.12
  137.0244 C7H5O3- 1 137.0244 -0.19
  191.1442 C13H19O- 1 191.1441 0.11
  235.1339 C14H19O3- 1 235.134 -0.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  82.006 35708.7 1
  91.0189 42998.2 1
  92.0264 536341.1 15
  93.0346 2837916.2 81
  95.0139 557483.3 15
  108.0217 415746.8 11
  119.0139 103179.6 2
  120.0219 47944.8 1
  121.0293 74544.1 2
  123.0086 68721.9 1
  136.0166 7265776 208
  137.0244 7033947.5 201
  191.1442 83159.6 2
  235.1339 34868600 999
//

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