ACCESSION: MSBNK-LCSB-LU106055
RECORD_TITLE: Octylparaben; 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 1060
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5677
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5676
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Octylparaben
CH$NAME: octyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₃
CH$EXACT_MASS: 250.1569
CH$SMILES: CCCCCCCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
CH$LINK: CAS 1219-38-1
CH$LINK: PUBCHEM CID:14642
CH$LINK: INCHIKEY RIKCMEDSBFQFAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13976

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 19.955 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 249.1496
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 81774962.55469
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$SPLASH: splash10-0006-9300000000-6b66ebf5529831af466f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0034 C3HO- 1 53.0033 1.88
  65.0033 C4HO- 1 65.0033 -0.55
  65.0397 C5H5- 1 65.0397 0.02
  67.019 C4H3O- 1 67.0189 1.16
  68.9982 C3HO2- 1 68.9982 -0.22
  69.0346 C4H5O- 1 69.0346 0.2
  70.006 C3H2O2- 1 70.006 -0.14
  71.0139 C3H3O2- 1 71.0139 1
  72.9931 C2HO3- 1 72.9931 -0.14
  78.0112 C5H2O- 1 78.0111 1.26
  79.0189 C5H3O- 1 79.0189 -0.23
  79.9905 C4O2- 1 79.9904 1.58
  80.9983 C4HO2- 1 80.9982 1.07
  82.0061 C4H2O2- 1 82.006 0.41
  83.014 C4H3O2- 1 83.0139 1.79
  86.001 C3H2O3- 1 86.0009 0.91
  91.019 C6H3O- 1 91.0189 0.48
  92.0268 C6H4O- 1 92.0268 0.47
  93.0346 C6H5O- 1 93.0346 0.09
  95.0138 C5H3O2- 1 95.0139 -0.12
  97.0295 C5H5O2- 1 97.0295 0.26
  98.0011 C4H2O3- 1 98.0009 1.27
  106.006 C6H2O2- 1 106.006 0.02
  107.0138 C6H3O2- 1 107.0139 -0.75
  108.0217 C6H4O2- 1 108.0217 -0.08
  119.0138 C7H3O2- 1 119.0139 -0.43
  121.0295 C7H5O2- 1 121.0295 -0.04
  123.0088 C6H3O3- 1 123.0088 0.21
  125.0244 C6H5O3- 1 125.0244 -0.4
  125.0973 C8H13O- 1 125.0972 0.68
  127.1128 C8H15O- 1 127.1128 -0.11
  136.0165 C7H4O3- 1 136.0166 -0.61
  137.0243 C7H5O3- 1 137.0244 -0.59
  149.0241 C8H5O3- 1 149.0244 -2.17
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0034 11118.5 1
  65.0033 32717.6 3
  65.0397 88516.6 8
  67.019 53068.8 5
  68.9982 131142.8 12
  69.0346 122752.7 11
  70.006 81933.1 7
  71.0139 61751.2 5
  72.9931 63887.5 6
  78.0112 26678.4 2
  79.0189 77803.6 7
  79.9905 54761.8 5
  80.9983 44921.7 4
  82.0061 366031.9 35
  83.014 21833.8 2
  86.001 26164.4 2
  91.019 1084693.9 104
  92.0268 1750684.4 168
  93.0346 10370943 999
  95.0138 4505239.5 433
  97.0295 63428.9 6
  98.0011 29075.5 2
  106.006 274483 26
  107.0138 33829.2 3
  108.0217 4320459 416
  119.0138 60621.9 5
  121.0295 426778.8 41
  123.0088 568645.9 54
  125.0244 14624.4 1
  125.0973 43566.6 4
  127.1128 369629.9 35
  136.0165 418736.6 40
  137.0243 400366.2 38
  149.0241 27682.3 2
//