ACCESSION: MSBNK-LCSB-LU078055
RECORD_TITLE: Benzylparaben; 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 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 4334
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4332
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.507 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 65191207.27051
MS$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$SPLASH: splash10-052b-9600000000-ab72253fb5729582978b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0032 C3HO- 1 53.0033 -0.72
65.0033 C4HO- 1 65.0033 0.83
66.0111 C4H2O- 1 66.0111 0.38
67.019 C4H3O- 1 67.0189 0.84
68.9982 C3HO2- 1 68.9982 0.18
69.0346 C4H5O- 1 69.0346 0.38
70.006 C3H2O2- 1 70.006 0.17
71.0139 C3H3O2- 1 71.0139 0.15
72.9931 C2HO3- 1 72.9931 -0.09
78.0112 C5H2O- 1 78.0111 0.59
79.0189 C5H3O- 1 79.0189 0.08
79.9904 C4O2- 1 79.9904 0.33
80.9982 C4HO2- 1 80.9982 -0.52
82.0061 C4H2O2- 1 82.006 0.5
83.0139 C4H3O2- 1 83.0139 1.13
86.001 C3H2O3- 1 86.0009 0.7
91.019 C6H3O- 1 91.0189 0.61
92.0268 C6H4O- 1 92.0268 0.42
93.0346 C6H5O- 1 93.0346 0.33
95.0139 C5H3O2- 1 95.0139 0.3
97.0295 C5H5O2- 1 97.0295 0.15
98.001 C4H2O3- 1 98.0009 0.85
106.0061 C6H2O2- 1 106.006 0.41
107.0139 C6H3O2- 1 107.0139 0.73
107.0502 C7H7O- 1 107.0502 -0.13
108.0217 C6H4O2- 1 108.0217 0.26
109.0294 C6H5O2- 1 109.0295 -0.9
121.0295 C7H5O2- 1 121.0295 0.27
123.0088 C6H3O3- 1 123.0088 0.4
125.0242 C6H5O3- 1 125.0244 -1.5
136.0166 C7H4O3- 1 136.0166 -0.07
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0032 26502.8 6
65.0033 13472.9 3
66.0111 9174.9 2
67.019 45341.2 10
68.9982 106628.6 25
69.0346 117707.8 27
70.006 56635.6 13
71.0139 65006 15
72.9931 49864.5 11
78.0112 19892.3 4
79.0189 61286.3 14
79.9904 55604.6 13
80.9982 30345.8 7
82.0061 285405.5 67
83.0139 11104.6 2
86.001 22272.7 5
91.019 28736 6
92.0268 1210992.1 286
93.0346 65346.6 15
95.0139 4229358.5 999
97.0295 71275.4 16
98.001 16257.7 3
106.0061 222805.2 52
107.0139 26439.4 6
107.0502 29468 6
108.0217 4041570.2 954
109.0294 15573 3
121.0295 58273 13
123.0088 524990.7 124
125.0242 12919.1 3
136.0166 177297.8 41
//
