ACCESSION: MSBNK-LCSB-LU106054
RECORD_TITLE: Octylparaben; LC-ESI-QFT; MS2; CE: 60; 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 5711
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5709
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 82316831.40527
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$SPLASH: splash10-0006-9500000000-929e6448842ff944150e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.04
  65.0398 C5H5- 1 65.0397 1.31
  67.0189 C4H3O- 1 67.0189 -0.43
  68.9982 C3HO2- 1 68.9982 0
  69.0346 C4H5O- 1 69.0346 -0.24
  70.006 C3H2O2- 1 70.006 -0.03
  71.0138 C3H3O2- 1 71.0139 -0.07
  72.993 C2HO3- 1 72.9931 -1.18
  78.011 C5H2O- 1 78.0111 -1.38
  79.019 C5H3O- 1 79.0189 0.54
  79.9904 C4O2- 1 79.9904 -0.23
  80.9982 C4HO2- 1 80.9982 -0.24
  82.0061 C4H2O2- 1 82.006 0.32
  83.014 C4H3O2- 1 83.0139 1.7
  86.0009 C3H2O3- 1 86.0009 -0.69
  91.019 C6H3O- 1 91.0189 0.23
  92.0268 C6H4O- 1 92.0268 0.39
  93.0346 C6H5O- 1 93.0346 0.09
  95.0138 C5H3O2- 1 95.0139 -0.04
  97.0295 C5H5O2- 1 97.0295 -0.14
  106.006 C6H2O2- 1 106.006 -0.13
  107.0138 C6H3O2- 1 107.0139 -0.6
  108.0217 C6H4O2- 1 108.0217 0.13
  119.0138 C7H3O2- 1 119.0139 -0.04
  121.0295 C7H5O2- 1 121.0295 -0.1
  123.0087 C6H3O3- 1 123.0088 -0.16
  125.0972 C8H13O- 1 125.0972 -0.23
  127.1128 C8H15O- 1 127.1128 -0.11
  136.0166 C7H4O3- 1 136.0166 -0.28
  137.0244 C7H5O3- 1 137.0244 -0.25
  149.0242 C8H5O3- 1 149.0244 -1.14
  249.1495 C15H21O3- 1 249.1496 -0.43
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0033 15360.5 1
  65.0398 23517.2 2
  67.0189 34594.7 3
  68.9982 131667.5 11
  69.0346 100854.2 8
  70.006 75692.4 6
  71.0138 80691.1 7
  72.993 63936.5 5
  78.011 19191.3 1
  79.019 85540.5 7
  79.9904 50576.7 4
  80.9982 38045.4 3
  82.0061 341746.6 30
  83.014 15856.1 1
  86.0009 15466.6 1
  91.019 859881.1 76
  92.0268 2134916.8 189
  93.0346 11237894 999
  95.0138 4419729.5 392
  97.0295 48643.1 4
  106.006 238394.2 21
  107.0138 37697.4 3
  108.0217 4136836.5 367
  119.0138 244312.2 21
  121.0295 453257 40
  123.0087 547755.5 48
  125.0972 25503.3 2
  127.1128 471693.2 41
  136.0166 2900289.2 257
  137.0244 2096263.4 186
  149.0242 21990 1
  249.1495 310192.9 27
//