ACCESSION: MSBNK-LCSB-LU098954
RECORD_TITLE: Propylparaben; 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 989
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4142
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4139
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propylparaben
CH$NAME: propyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂O₃
CH$EXACT_MASS: 180.0786
CH$SMILES: CCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
CH$LINK: CAS 94-13-3
CH$LINK: CHEBI 32063
CH$LINK: KEGG D01422
CH$LINK: PUBCHEM CID:7175
CH$LINK: INCHIKEY QELSKZZBTMNZEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6907

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

MS$FOCUSED_ION: BASE_PEAK 179.0714
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43028986.46387
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$SPLASH: splash10-0006-9500000000-12afe78bce2d06ae4581
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0033 C3HO- 1 53.0033 -0.62
  57.0346 C3H5O- 1 57.0346 -0.43
  59.0503 C3H7O- 1 59.0502 0.28
  65.0033 C4HO- 1 65.0033 0.9
  65.0397 C5H5- 1 65.0397 -0.06
  67.019 C4H3O- 1 67.0189 0.52
  68.9982 C3HO2- 1 68.9982 0.37
  69.0347 C4H5O- 1 69.0346 1.35
  70.0061 C3H2O2- 1 70.006 1.42
  71.0139 C3H3O2- 1 71.0139 0.51
  72.9931 C2HO3- 1 72.9931 0
  78.0111 C5H2O- 1 78.0111 0.22
  79.0189 C5H3O- 1 79.0189 -0.41
  79.9905 C4O2- 1 79.9904 1.6
  80.9983 C4HO2- 1 80.9982 0.71
  82.0061 C4H2O2- 1 82.006 0.4
  83.014 C4H3O2- 1 83.0139 1.67
  86.0011 C3H2O3- 1 86.0009 1.37
  91.019 C6H3O- 1 91.0189 0.67
  92.0268 C6H4O- 1 92.0268 0.53
  93.0346 C6H5O- 1 93.0346 0.4
  95.0139 C5H3O2- 1 95.0139 0.24
  97.0296 C5H5O2- 1 97.0295 1.28
  98.001 C4H2O3- 1 98.0009 0.5
  106.0061 C6H2O2- 1 106.006 0.47
  107.0139 C6H3O2- 1 107.0139 -0.02
  108.0217 C6H4O2- 1 108.0217 0.29
  109.0291 C6H5O2- 1 109.0295 -3.89
  119.0138 C7H3O2- 1 119.0139 -0.27
  121.0296 C7H5O2- 1 121.0295 0.42
  123.0088 C6H3O3- 1 123.0088 0.35
  136.0166 C7H4O3- 1 136.0166 -0.01
  137.0244 C7H5O3- 1 137.0244 0.01
  151.0766 C9H11O2- 1 151.0765 0.91
  179.0714 C10H11O3- 1 179.0714 0.16
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0033 9002.2 1
  57.0346 229330.6 50
  59.0503 24084.8 5
  65.0033 5958.8 1
  65.0397 14099.8 3
  67.019 14681.2 3
  68.9982 46656.6 10
  69.0347 43461.9 9
  70.0061 18592 4
  71.0139 30579.1 6
  72.9931 20652.3 4
  78.0111 6540.2 1
  79.0189 28076.5 6
  79.9905 22520.7 4
  80.9983 13696.4 3
  82.0061 126759.5 27
  83.014 6967.2 1
  86.0011 10314.1 2
  91.019 295627.2 64
  92.0268 575500.6 126
  93.0346 4547435 999
  95.0139 1879761.9 412
  97.0296 27076 5
  98.001 12134.8 2
  106.0061 101431 22
  107.0139 16156.7 3
  108.0217 1675866.9 368
  109.0291 8172 1
  119.0138 81017.7 17
  121.0296 126837 27
  123.0088 227890.3 50
  136.0166 1516333.6 333
  137.0244 1020533.9 224
  151.0766 25471.4 5
  179.0714 413460.4 90
//