ACCESSION: MSBNK-LCSB-LU057556
RECORD_TITLE: Heptylparaben; LC-ESI-QFT; MS2; CE: 90; 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 5537
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5532
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 81526017.76465
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$SPLASH: splash10-0006-9300000000-3e8ec0f64cf03889131a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -1.13
  55.0188 C3H3O- 1 55.0189 -2.01
  65.0033 C4HO- 1 65.0033 0.37
  65.0397 C5H5- 1 65.0397 0.23
  67.019 C4H3O- 1 67.0189 0.79
  68.9982 C3HO2- 1 68.9982 -0.26
  69.0346 C4H5O- 1 69.0346 -0.39
  70.0061 C3H2O2- 1 70.006 0.68
  71.0139 C3H3O2- 1 71.0139 0.95
  72.9932 C2HO3- 1 72.9931 0.95
  78.0111 C5H2O- 1 78.0111 0.32
  79.0188 C5H3O- 1 79.0189 -1.36
  79.9904 C4O2- 1 79.9904 -0.11
  80.9983 C4HO2- 1 80.9982 1.1
  82.006 C4H2O2- 1 82.006 -0.22
  83.014 C4H3O2- 1 83.0139 1.8
  86.001 C3H2O3- 1 86.0009 1.13
  91.019 C6H3O- 1 91.0189 0.19
  92.0268 C6H4O- 1 92.0268 0.51
  93.0346 C6H5O- 1 93.0346 0.03
  95.0138 C5H3O2- 1 95.0139 -0.17
  97.0296 C5H5O2- 1 97.0295 0.88
  98.0011 C4H2O3- 1 98.0009 2.05
  106.006 C6H2O2- 1 106.006 -0.03
  107.0139 C6H3O2- 1 107.0139 0.14
  108.0217 C6H4O2- 1 108.0217 0.09
  109.0295 C6H5O2- 1 109.0295 0.13
  111.0816 C7H11O- 1 111.0815 0.61
  113.0972 C7H13O- 1 113.0972 0.2
  119.0139 C7H3O2- 1 119.0139 0.39
  121.0295 C7H5O2- 1 121.0295 -0.11
  123.0088 C6H3O3- 1 123.0088 0.15
  125.0242 C6H5O3- 1 125.0244 -1.99
  136.0166 C7H4O3- 1 136.0166 -0.11
  137.0244 C7H5O3- 1 137.0244 0.14
  149.0244 C8H5O3- 1 149.0244 -0.26
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0032 13985.2 1
  55.0188 11909.6 1
  65.0033 15216.2 1
  65.0397 210469.5 25
  67.019 34511 4
  68.9982 123672 15
  69.0346 83463.6 10
  70.0061 37804.6 4
  71.0139 62803.5 7
  72.9932 40086.8 4
  78.0111 17702.6 2
  79.0188 53054.9 6
  79.9904 44062.5 5
  80.9983 24904.3 3
  82.006 250291 30
  83.014 11676.7 1
  86.001 13719.6 1
  91.019 789061.6 96
  92.0268 1144062.9 140
  93.0346 8159701.5 999
  95.0138 3691063 451
  97.0296 54242.1 6
  98.0011 13352.7 1
  106.006 170761.2 20
  107.0139 25750.3 3
  108.0217 3505718.8 429
  109.0295 11488.6 1
  111.0816 51514.3 6
  113.0972 328477.7 40
  119.0139 17089.5 2
  121.0295 300539.9 36
  123.0088 468564.3 57
  125.0242 8774.2 1
  136.0166 82959.1 10
  137.0244 72736.3 8
  149.0244 10714.9 1
//