ACCESSION: MSBNK-LCSB-LU138453
RECORD_TITLE: Hexylparaben; LC-ESI-QFT; MS2; CE: 45; 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 1384
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 5337
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5334
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Hexylparaben
CH$NAME: hexyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈O₃
CH$EXACT_MASS: 222.1256
CH$SMILES: CCCCCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
CH$LINK: CAS 1083-27-8
CH$LINK: PUBCHEM CID:14127
CH$LINK: INCHIKEY ULULAZKOCFNOIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13504

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.967 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 221.1183
MS$FOCUSED_ION: PRECURSOR_M/Z 221.1183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 83991491.21973
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$SPLASH: splash10-000l-6920000000-578bbcbaaed477ff6c61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0033 C3HO- 1 53.0033 -0.56
  59.0138 C2H3O2- 1 59.0139 -1.22
  67.019 C4H3O- 1 67.0189 0.22
  68.9982 C3HO2- 1 68.9982 -0.26
  69.0345 C4H5O- 1 69.0346 -1.61
  70.006 C3H2O2- 1 70.006 0.14
  71.0138 C3H3O2- 1 71.0139 -0.66
  72.9932 C2HO3- 1 72.9931 0.95
  78.0111 C5H2O- 1 78.0111 0.12
  79.0189 C5H3O- 1 79.0189 -0.2
  79.9904 C4O2- 1 79.9904 0.56
  80.9981 C4HO2- 1 80.9982 -0.78
  82.006 C4H2O2- 1 82.006 0.05
  86.0008 C3H2O3- 1 86.0009 -1.62
  91.019 C6H3O- 1 91.0189 0.19
  92.0268 C6H4O- 1 92.0268 -0.07
  93.0346 C6H5O- 1 93.0346 -0.05
  95.0138 C5H3O2- 1 95.0139 -0.09
  97.0297 C5H5O2- 1 97.0295 1.59
  99.0816 C6H11O- 1 99.0815 0.16
  106.006 C6H2O2- 1 106.006 -0.1
  106.0423 C7H6O- 1 106.0424 -0.83
  107.0141 C6H3O2- 1 107.0139 2.28
  108.0217 C6H4O2- 1 108.0217 0.02
  119.0138 C7H3O2- 1 119.0139 -0.31
  121.0295 C7H5O2- 1 121.0295 -0.11
  123.0088 C6H3O3- 1 123.0088 0.39
  125.0248 C6H5O3- 1 125.0244 2.71
  136.0166 C7H4O3- 1 136.0166 -0.11
  137.0244 C7H5O3- 1 137.0244 -0.41
  177.1283 C12H17O- 1 177.1285 -1.33
  221.1183 C13H17O3- 1 221.1183 -0.15
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0033 14709.7 1
  59.0138 10836.8 1
  67.019 30319.5 3
  68.9982 71979.1 8
  69.0345 47841.8 5
  70.006 43395.9 5
  71.0138 44525 5
  72.9932 29317.2 3
  78.0111 12875 1
  79.0189 43141 4
  79.9904 33193.8 3
  80.9981 21812.4 2
  82.006 202019.6 23
  86.0008 15774.2 1
  91.019 277481.8 32
  92.0268 1291021 149
  93.0346 8316435.5 960
  95.0138 2482668.2 286
  97.0297 28662.2 3
  99.0816 212622.5 24
  106.006 131361.7 15
  106.0423 47463.1 5
  107.0141 18793.4 2
  108.0217 2255613.5 260
  119.0138 259935.3 30
  121.0295 278056.4 32
  123.0088 319619.8 36
  125.0248 10300.4 1
  136.0166 8646542 999
  137.0244 6558039.5 757
  177.1283 45642.7 5
  221.1183 6146740.5 710
//