ACCESSION: MSBNK-LCSB-LU098953
RECORD_TITLE: Propylparaben; LC-ESI-QFT; MS2; CE: 45; 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 4140
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 41569496.77344
MS$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$SPLASH: splash10-000l-4900000000-1c305319468d04be1b94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.83
59.0503 C3H7O- 1 59.0502 0.48
67.019 C4H3O- 1 67.0189 0.63
68.9982 C3HO2- 1 68.9982 0.59
69.0346 C4H5O- 1 69.0346 0.46
70.0061 C3H2O2- 1 70.006 0.66
71.0139 C3H3O2- 1 71.0139 0.51
72.9931 C2HO3- 1 72.9931 -0.42
79.019 C5H3O- 1 79.0189 0.85
79.9903 C4O2- 1 79.9904 -1.46
80.9983 C4HO2- 1 80.9982 0.99
82.0061 C4H2O2- 1 82.006 0.31
86.0012 C3H2O3- 1 86.0009 2.52
91.019 C6H3O- 1 91.0189 0.25
92.0267 C6H4O- 1 92.0268 -0.3
93.0346 C6H5O- 1 93.0346 0.32
95.0139 C5H3O2- 1 95.0139 0.24
97.0296 C5H5O2- 1 97.0295 1.28
98.0008 C4H2O3- 1 98.0009 -1.6
106.0061 C6H2O2- 1 106.006 0.25
107.0138 C6H3O2- 1 107.0139 -0.23
108.0217 C6H4O2- 1 108.0217 0.22
119.0138 C7H3O2- 1 119.0139 -0.08
121.0295 C7H5O2- 1 121.0295 -0.14
123.0088 C6H3O3- 1 123.0088 0.04
135.0815 C9H11O- 1 135.0815 -0.16
136.0166 C7H4O3- 1 136.0166 -0.01
137.0244 C7H5O3- 1 137.0244 -0.32
151.0766 C9H11O2- 1 151.0765 0.91
179.0714 C10H11O3- 1 179.0714 0.07
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.0345 79565 19
59.0503 13872.8 3
67.019 10966 2
68.9982 27901.5 6
69.0346 23243.8 5
70.0061 10926.4 2
71.0139 20398.3 5
72.9931 14047.9 3
79.019 13590.7 3
79.9903 13484.7 3
80.9983 9540.4 2
82.0061 79509.9 19
86.0012 6319.3 1
91.019 111299.6 27
92.0267 409377.6 101
93.0346 3636450 902
95.0139 1148616.2 285
97.0296 9371.8 2
98.0008 5721.9 1
106.0061 60310.5 14
107.0138 11908.2 2
108.0217 1065320.9 264
119.0138 107764.7 26
121.0295 85725.8 21
123.0088 144856.5 35
135.0815 14805 3
136.0166 4025267.2 999
137.0244 2836762.5 704
151.0766 29142.9 7
179.0714 3028506.5 751
//
