ACCESSION: MSBNK-LCSB-LU078053
RECORD_TITLE: Benzylparaben; 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 780
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4357
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4355
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Benzylparaben
CH$NAME: benzyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.0786
CH$SMILES: OC1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
CH$LINK: CAS
94-18-8
CH$LINK: CHEBI
34571
CH$LINK: KEGG
C14393
CH$LINK: PUBCHEM
CID:7180
CH$LINK: INCHIKEY
MOZDKDIOPSPTBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6912
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.507 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 227.0714
MS$FOCUSED_ION: PRECURSOR_M/Z 227.0714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 69156267.27051
MS$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$SPLASH: splash10-000j-5900000000-559b63515293e2afde1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0032 C3HO- 1 53.0033 -2.59
65.0031 C4HO- 1 65.0033 -3.63
66.0112 C4H2O- 1 66.0111 0.84
67.0189 C4H3O- 1 67.0189 -1.21
68.9982 C3HO2- 1 68.9982 -0.04
69.0346 C4H5O- 1 69.0346 -0.28
70.006 C3H2O2- 1 70.006 -0.7
71.0138 C3H3O2- 1 71.0139 -0.17
72.9932 C2HO3- 1 72.9931 0.96
78.0109 C5H2O- 1 78.0111 -2.14
79.019 C5H3O- 1 79.0189 0.27
79.9903 C4O2- 1 79.9904 -0.43
80.9982 C4HO2- 1 80.9982 -0.14
82.006 C4H2O2- 1 82.006 0.22
86.0008 C3H2O3- 1 86.0009 -2.23
91.0187 C6H3O- 1 91.0189 -2.4
92.0268 C6H4O- 1 92.0268 0.01
93.0345 C6H5O- 1 93.0346 -0.99
95.0139 C5H3O2- 1 95.0139 0.06
97.0297 C5H5O2- 1 97.0295 1.56
98.0009 C4H2O3- 1 98.0009 -0.39
106.006 C6H2O2- 1 106.006 0.05
107.0138 C6H3O2- 1 107.0139 -0.62
107.0503 C7H7O- 1 107.0502 0.3
108.0217 C6H4O2- 1 108.0217 0.05
109.0294 C6H5O2- 1 109.0295 -0.76
121.0293 C7H5O2- 1 121.0295 -1.43
123.0088 C6H3O3- 1 123.0088 0.27
125.0242 C6H5O3- 1 125.0244 -1.99
136.0166 C7H4O3- 1 136.0166 -0.29
183.0816 C13H11O- 1 183.0815 0.16
227.0715 C14H11O3- 1 227.0714 0.45
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0032 16221.8 2
65.0031 15562.9 1
66.0112 20650.7 2
67.0189 30897.3 3
68.9982 107548 13
69.0346 72604.6 8
70.006 89559.8 11
71.0138 63802.6 7
72.9932 42449.3 5
78.0109 22677.4 2
79.019 84685.2 10
79.9903 54394.6 6
80.9982 43863.7 5
82.006 345379.5 42
86.0008 12169.7 1
91.0187 10669.6 1
92.0268 2693606.5 332
93.0345 31171.6 3
95.0139 4323525 533
97.0297 53242.9 6
98.0009 16737.5 2
106.006 195227.2 24
107.0138 30179.3 3
107.0503 69504 8
108.0217 3918336.8 483
109.0294 19856.3 2
121.0293 39887.9 4
123.0088 534890.1 66
125.0242 12176.5 1
136.0166 8096104.5 999
183.0816 126777.8 15
227.0715 332308.5 41
//
