ACCESSION: MSBNK-LCSB-LU098956
RECORD_TITLE: Propylparaben; 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 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 4130
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4128
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.598 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 39946729.89551
MS$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$SPLASH: splash10-052f-9200000000-e06f2614a66cdf397263
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0032 C3HO- 1 53.0033 -0.77
57.0346 C3H5O- 1 57.0346 -0.63
59.0502 C3H7O- 1 59.0502 -0.43
65.0034 C4HO- 1 65.0033 1.02
65.0397 C5H5- 1 65.0397 0.06
67.0189 C4H3O- 1 67.0189 -0.39
68.9982 C3HO2- 1 68.9982 0.59
69.0346 C4H5O- 1 69.0346 0.13
70.006 C3H2O2- 1 70.006 -0.43
71.0139 C3H3O2- 1 71.0139 0.51
72.9932 C2HO3- 1 72.9931 0.73
79.0189 C5H3O- 1 79.0189 -0.31
79.9904 C4O2- 1 79.9904 0.55
80.9983 C4HO2- 1 80.9982 1.18
82.0061 C4H2O2- 1 82.006 0.31
83.0138 C4H3O2- 1 83.0139 -0.16
86.0011 C3H2O3- 1 86.0009 2.08
91.019 C6H3O- 1 91.0189 0.42
92.0268 C6H4O- 1 92.0268 0.61
93.0346 C6H5O- 1 93.0346 0.32
95.0139 C5H3O2- 1 95.0139 0.16
97.0296 C5H5O2- 1 97.0295 1.28
98.0009 C4H2O3- 1 98.0009 -0.13
106.006 C6H2O2- 1 106.006 -0.04
107.0139 C6H3O2- 1 107.0139 0.34
108.0217 C6H4O2- 1 108.0217 0.22
119.0136 C7H3O2- 1 119.0139 -1.81
121.0295 C7H5O2- 1 121.0295 -0.21
123.0088 C6H3O3- 1 123.0088 0.29
125.0242 C6H5O3- 1 125.0244 -1.92
136.0167 C7H4O3- 1 136.0166 0.88
137.0244 C7H5O3- 1 137.0244 -0.1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0032 5860.5 1
57.0346 367009.8 115
59.0502 17636.1 5
65.0034 10401.4 3
65.0397 74159.9 23
67.0189 13586 4
68.9982 45850.6 14
69.0346 43216.1 13
70.006 12948.6 4
71.0139 22688.9 7
72.9932 17821.7 5
79.0189 15052.4 4
79.9904 15636.1 4
80.9983 10140.7 3
82.0061 75007.2 23
83.0138 4380.2 1
86.0011 5133.9 1
91.019 302889.5 95
92.0268 338528.9 106
93.0346 3178417.5 999
95.0139 1558620.2 489
97.0296 26516.5 8
98.0009 6647.2 2
106.006 83538.8 26
107.0139 10653.3 3
108.0217 1475689.1 463
119.0136 7725.5 2
121.0295 82990.9 26
123.0088 207127.8 65
125.0242 7130 2
136.0167 52145 16
137.0244 41009.6 12
//
