ACCESSION: MSBNK-LCSB-LU098955
RECORD_TITLE: Propylparaben; 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 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 4153
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4151
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.598 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 42508138.75098
MS$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$SPLASH: splash10-0006-9300000000-5910536a6d3a234ae2b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 1 53.0033 0.6
57.0346 C3H5O- 1 57.0346 -0.5
59.0502 C3H7O- 1 59.0502 0.15
65.0033 C4HO- 1 65.0033 0.32
65.0396 C5H5- 1 65.0397 -0.88
67.0189 C4H3O- 1 67.0189 -0.16
68.9982 C3HO2- 1 68.9982 -0.07
69.0346 C4H5O- 1 69.0346 0.02
70.0061 C3H2O2- 1 70.006 0.44
71.0139 C3H3O2- 1 71.0139 1.15
72.9931 C2HO3- 1 72.9931 0.1
78.0113 C5H2O- 1 78.0111 2.57
79.019 C5H3O- 1 79.0189 0.27
79.9905 C4O2- 1 79.9904 1.12
80.9982 C4HO2- 1 80.9982 -0.61
82.0061 C4H2O2- 1 82.006 0.5
83.0137 C4H3O2- 1 83.0139 -1.73
86.001 C3H2O3- 1 86.0009 0.3
91.019 C6H3O- 1 91.0189 0.42
92.0268 C6H4O- 1 92.0268 0.69
93.0346 C6H5O- 1 93.0346 0.15
95.0139 C5H3O2- 1 95.0139 0
97.0296 C5H5O2- 1 97.0295 1.2
98.0011 C4H2O3- 1 98.0009 1.12
106.006 C6H2O2- 1 106.006 0.18
107.014 C6H3O2- 1 107.0139 0.91
108.0217 C6H4O2- 1 108.0217 0.08
109.0296 C6H5O2- 1 109.0295 0.52
119.014 C7H3O2- 1 119.0139 0.82
121.0295 C7H5O2- 1 121.0295 0.05
123.0088 C6H3O3- 1 123.0088 0.04
125.0244 C6H5O3- 1 125.0244 0.16
136.0165 C7H4O3- 1 136.0166 -0.35
137.0244 C7H5O3- 1 137.0244 -0.21
151.0766 C9H11O2- 1 151.0765 0.81
179.0715 C10H11O3- 1 179.0714 0.84
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0033 8140.8 1
57.0346 408556.5 95
59.0502 25301 5
65.0033 7889.2 1
65.0396 33954.8 7
67.0189 20416 4
68.9982 60448.7 14
69.0346 53507.4 12
70.0061 16135.9 3
71.0139 40535.6 9
72.9931 22520.7 5
78.0113 5254.1 1
79.019 23785.7 5
79.9905 29805.2 6
80.9982 14434.7 3
82.0061 135726.7 31
83.0137 6287.6 1
86.001 7927.8 1
91.019 404276.7 94
92.0268 444938.7 103
93.0346 4287397 999
95.0139 2049690.6 477
97.0296 31442.6 7
98.0011 10836.7 2
106.006 123208.3 28
107.014 12045.6 2
108.0217 1965838 458
109.0296 11300.7 2
119.014 38142.9 8
121.0295 142913.6 33
123.0088 251690.5 58
125.0244 7227.4 1
136.0165 334614 77
137.0244 219567.4 51
151.0766 14488.8 3
179.0715 32426.7 7
//
