ACCESSION: MSBNK-LCSB-LU078054
RECORD_TITLE: Benzylparaben; 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 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 4321
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4318
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.507 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 61090807.7666
MS$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$SPLASH: splash10-052b-9800000000-b2062ed601665e8d0d73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 1 53.0033 -0.43
65.0034 C4HO- 1 65.0033 2.01
66.011 C4H2O- 1 66.0111 -1.47
67.019 C4H3O- 1 67.0189 0.5
68.9982 C3HO2- 1 68.9982 0.07
69.0346 C4H5O- 1 69.0346 0.27
70.006 C3H2O2- 1 70.006 -0.05
71.0139 C3H3O2- 1 71.0139 0.37
72.9932 C2HO3- 1 72.9931 0.54
78.0112 C5H2O- 1 78.0111 0.5
79.019 C5H3O- 1 79.0189 0.37
79.9903 C4O2- 1 79.9904 -0.53
80.9984 C4HO2- 1 80.9982 2.02
82.006 C4H2O2- 1 82.006 0.22
83.0137 C4H3O2- 1 83.0139 -1.26
86.001 C3H2O3- 1 86.0009 0.34
91.019 C6H3O- 1 91.0189 1.12
92.0268 C6H4O- 1 92.0268 0.17
93.0346 C6H5O- 1 93.0346 -0.41
95.0139 C5H3O2- 1 95.0139 0.06
97.0296 C5H5O2- 1 97.0295 0.54
98.001 C4H2O3- 1 98.0009 1.01
106.006 C6H2O2- 1 106.006 0.05
107.0138 C6H3O2- 1 107.0139 -0.41
107.0501 C7H7O- 1 107.0502 -0.99
108.0217 C6H4O2- 1 108.0217 -0.09
109.0294 C6H5O2- 1 109.0295 -1.1
121.0296 C7H5O2- 1 121.0295 1.03
123.0088 C6H3O3- 1 123.0088 0.09
125.0242 C6H5O3- 1 125.0244 -1.93
136.0166 C7H4O3- 1 136.0166 -0.29
183.0813 C13H11O- 1 183.0815 -1.26
227.0708 C14H11O3- 1 227.0714 -2.71
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0033 24230.1 4
65.0034 9473.3 1
66.011 9220.4 1
67.019 41888.8 8
68.9982 141312.8 28
69.0346 129327.2 26
70.006 74874.7 15
71.0139 67969.6 13
72.9932 51760.7 10
78.0112 22729.7 4
79.019 78460.9 16
79.9903 69177.5 14
80.9984 42706.3 8
82.006 352731.2 72
83.0137 15798.8 3
86.001 21781.6 4
91.019 20159.9 4
92.0268 1427942.4 292
93.0346 50890.3 10
95.0139 4883899.5 999
97.0296 93098.5 19
98.001 8319.5 1
106.006 249047.8 50
107.0138 39907.7 8
107.0501 61520.7 12
108.0217 4518872.5 924
109.0294 10899.7 2
121.0296 33127.8 6
123.0088 625253.9 127
125.0242 11147.1 2
136.0166 1302988.6 266
183.0813 21792.1 4
227.0708 10689.8 2
//
