ACCESSION: MSBNK-LCSB-LU106056
RECORD_TITLE: Octylparaben; 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 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 5681
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5678
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 19.955 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 83978442.52441
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$SPLASH: splash10-0006-9300000000-01a54c1fb07bb0429efb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -0.85
  65.0033 C4HO- 1 65.0033 0.51
  65.0397 C5H5- 1 65.0397 -0.1
  67.019 C4H3O- 1 67.0189 0.82
  68.9982 C3HO2- 1 68.9982 0.44
  69.0347 C4H5O- 1 69.0346 1.08
  70.006 C3H2O2- 1 70.006 -0.14
  71.0139 C3H3O2- 1 71.0139 0.47
  72.993 C2HO3- 1 72.9931 -1.08
  78.0112 C5H2O- 1 78.0111 1.16
  79.019 C5H3O- 1 79.0189 0.16
  79.9904 C4O2- 1 79.9904 0.63
  80.9982 C4HO2- 1 80.9982 -0.34
  82.006 C4H2O2- 1 82.006 -0.24
  83.0136 C4H3O2- 1 83.0139 -2.53
  86.001 C3H2O3- 1 86.0009 0.91
  91.019 C6H3O- 1 91.0189 0.14
  92.0268 C6H4O- 1 92.0268 0.31
  93.0346 C6H5O- 1 93.0346 0.09
  95.0138 C5H3O2- 1 95.0139 -0.04
  97.0296 C5H5O2- 1 97.0295 0.89
  98.0009 C4H2O3- 1 98.0009 0.02
  106.0061 C6H2O2- 1 106.006 0.31
  107.014 C6H3O2- 1 107.0139 1.46
  108.0217 C6H4O2- 1 108.0217 -0.01
  119.0142 C7H3O2- 1 119.0139 2.65
  121.0295 C7H5O2- 1 121.0295 0.15
  123.0088 C6H3O3- 1 123.0088 0.09
  125.0246 C6H5O3- 1 125.0244 1.55
  125.097 C8H13O- 1 125.0972 -1.27
  127.1128 C8H15O- 1 127.1128 -0.35
  136.0164 C7H4O3- 1 136.0166 -1.18
  137.0244 C7H5O3- 1 137.0244 -0.48
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0032 16557.3 2
  65.0033 32394.4 4
  65.0397 212876.6 26
  67.019 31848.3 4
  68.9982 93632.7 11
  69.0347 88117.3 11
  70.006 55340.9 6
  71.0139 54523.7 6
  72.993 45641.6 5
  78.0112 22831.6 2
  79.019 61904.2 7
  79.9904 40190.2 5
  80.9982 26820.3 3
  82.006 227091.2 28
  83.0136 9530.5 1
  86.001 8906 1
  91.019 781707.5 98
  92.0268 1092746.1 137
  93.0346 7924147.5 999
  95.0138 3592194.2 452
  97.0296 65252.7 8
  98.0009 17629.1 2
  106.0061 187904.4 23
  107.014 28764.1 3
  108.0217 3513432.8 442
  119.0142 10877.7 1
  121.0295 310161.2 39
  123.0088 450295.4 56
  125.0246 9456.9 1
  125.097 31262.1 3
  127.1128 169758.2 21
  136.0164 64892.3 8
  137.0244 61365.7 7
//