ACCESSION: MSBNK-LCSB-LU138456
RECORD_TITLE: Hexylparaben; 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 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 5332
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5329
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 80763122.64551
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$SPLASH: splash10-0006-9200000000-0195bad6c9df8ce6cd20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.84
  65.0397 C5H5- 1 65.0397 -0.12
  67.0189 C4H3O- 1 67.0189 -0.01
  68.9982 C3HO2- 1 68.9982 0.51
  69.0346 C4H5O- 1 69.0346 0.49
  70.006 C3H2O2- 1 70.006 -0.08
  71.0138 C3H3O2- 1 71.0139 -0.87
  72.9931 C2HO3- 1 72.9931 0.33
  79.0188 C5H3O- 1 79.0189 -1.46
  79.9903 C4O2- 1 79.9904 -1.16
  80.9983 C4HO2- 1 80.9982 0.82
  82.0061 C4H2O2- 1 82.006 0.52
  86.001 C3H2O3- 1 86.0009 1.04
  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
  97.0296 C5H5O2- 1 97.0295 0.96
  97.066 C6H9O- 1 97.0659 0.64
  98.0011 C4H2O3- 1 98.0009 2.05
  99.0816 C6H11O- 1 99.0815 0.24
  106.006 C6H2O2- 1 106.006 0.11
  107.0138 C6H3O2- 1 107.0139 -0.65
  108.0217 C6H4O2- 1 108.0217 0.09
  109.0293 C6H5O2- 1 109.0295 -1.62
  119.0138 C7H3O2- 1 119.0139 -0.18
  121.0296 C7H5O2- 1 121.0295 0.45
  123.0088 C6H3O3- 1 123.0088 0.21
  125.0242 C6H5O3- 1 125.0244 -1.75
  136.0167 C7H4O3- 1 136.0166 0.68
  137.0243 C7H5O3- 1 137.0244 -0.64
  149.0244 C8H5O3- 1 149.0244 -0.05
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0033 19192.8 2
  65.0397 190635.5 25
  67.0189 25221.2 3
  68.9982 105625.8 13
  69.0346 92424.3 12
  70.006 50237.5 6
  71.0138 68510 9
  72.9931 40740.4 5
  79.0188 68463.6 9
  79.9903 42180.5 5
  80.9983 27072.6 3
  82.0061 240422.6 31
  86.001 10461.1 1
  91.019 681032.8 89
  92.0268 1051847.9 138
  93.0346 7560782.5 999
  95.0138 3464552.5 457
  97.0296 47252.3 6
  97.066 36413.3 4
  98.0011 13584.8 1
  99.0816 529902.6 70
  106.006 180173.6 23
  107.0138 32600 4
  108.0217 3253448.8 429
  109.0293 9918.5 1
  119.0138 10214.6 1
  121.0296 245549.2 32
  123.0088 437644.3 57
  125.0242 8411.5 1
  136.0167 60956.2 8
  137.0243 64894.1 8
  149.0244 10947.4 1
//