ACCESSION: MSBNK-LCSB-LU138455
RECORD_TITLE: Hexylparaben; LC-ESI-QFT; MS2; CE: 75; 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 5339
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5335
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 73965435.90918
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$SPLASH: splash10-0006-9300000000-33cb1a1cda5db54c4289
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0033 C3HO- 1 53.0033 0.74
  65.0033 C4HO- 1 65.0033 0.84
  65.0397 C5H5- 1 65.0397 0.11
  67.019 C4H3O- 1 67.0189 0.67
  68.9982 C3HO2- 1 68.9982 -0.15
  69.0346 C4H5O- 1 69.0346 0.38
  70.006 C3H2O2- 1 70.006 0.14
  71.0139 C3H3O2- 1 71.0139 0.2
  72.9931 C2HO3- 1 72.9931 -0.61
  78.0112 C5H2O- 1 78.0111 0.81
  79.0189 C5H3O- 1 79.0189 -0.1
  79.9904 C4O2- 1 79.9904 0.18
  80.9983 C4HO2- 1 80.9982 0.91
  82.006 C4H2O2- 1 82.006 -0.04
  86.001 C3H2O3- 1 86.0009 0.59
  91.019 C6H3O- 1 91.0189 0.44
  92.0268 C6H4O- 1 92.0268 0.51
  93.0346 C6H5O- 1 93.0346 0.03
  95.0138 C5H3O2- 1 95.0139 -0.09
  97.0297 C5H5O2- 1 97.0295 1.9
  97.066 C6H9O- 1 97.0659 1.11
  98.0011 C4H2O3- 1 98.0009 1.19
  99.0816 C6H11O- 1 99.0815 0.39
  106.006 C6H2O2- 1 106.006 0.19
  107.0139 C6H3O2- 1 107.0139 -0.01
  108.0217 C6H4O2- 1 108.0217 0.02
  109.0294 C6H5O2- 1 109.0295 -0.85
  119.014 C7H3O2- 1 119.0139 0.84
  121.0295 C7H5O2- 1 121.0295 0.26
  123.0088 C6H3O3- 1 123.0088 0.21
  136.0165 C7H4O3- 1 136.0166 -0.33
  137.0244 C7H5O3- 1 137.0244 0.03
  149.0238 C8H5O3- 1 149.0244 -3.84
  221.1179 C13H17O3- 1 221.1183 -1.81
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0033 12944.5 1
  65.0033 21729.4 2
  65.0397 77177.1 8
  67.019 32280.4 3
  68.9982 128886.5 14
  69.0346 108048.9 11
  70.006 61502.1 6
  71.0139 61113.7 6
  72.9931 46786.5 5
  78.0112 13054.3 1
  79.0189 74912.6 8
  79.9904 40163.7 4
  80.9983 34712.3 3
  82.006 298330 32
  86.001 15830.1 1
  91.019 840552.8 91
  92.0268 1339584.8 145
  93.0346 9176684 999
  95.0138 4075576 443
  97.0297 60823.9 6
  97.066 23989.4 2
  98.0011 17396.4 1
  99.0816 780960.1 85
  106.006 209613.5 22
  107.0139 27036.4 2
  108.0217 3858927.8 420
  109.0294 13933.3 1
  119.014 46528.4 5
  121.0295 349398.8 38
  123.0088 510499.3 55
  136.0165 471357.9 51
  137.0244 369922 40
  149.0238 12222.5 1
  221.1179 17444.5 1
//