ACCESSION: MSBNK-LCSB-LU106053
RECORD_TITLE: Octylparaben; 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 1060
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5699
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5698
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Octylparaben
CH$NAME: octyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22O3
CH$EXACT_MASS: 250.1569
CH$SMILES: CCCCCCCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
CH$LINK: CAS
1219-38-1
CH$LINK: PUBCHEM
CID:14642
CH$LINK: INCHIKEY
RIKCMEDSBFQFAL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13976
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.955 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 249.1496
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 85338863.94043
MS$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$SPLASH: splash10-000m-6930000000-12c56b40e0c3ea83ee56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0189 C4H3O- 1 67.0189 0.14
68.9982 C3HO2- 1 68.9982 -0.33
69.0346 C4H5O- 1 69.0346 0.31
70.006 C3H2O2- 1 70.006 0.08
71.0139 C3H3O2- 1 71.0139 0.68
72.9932 C2HO3- 1 72.9931 0.6
78.0111 C5H2O- 1 78.0111 -0.5
79.0189 C5H3O- 1 79.0189 -0.9
79.9905 C4O2- 1 79.9904 0.91
80.9982 C4HO2- 1 80.9982 -0.15
82.006 C4H2O2- 1 82.006 -0.42
91.019 C6H3O- 1 91.0189 0.23
92.0267 C6H4O- 1 92.0268 -0.36
93.0346 C6H5O- 1 93.0346 -0.07
95.0138 C5H3O2- 1 95.0139 -0.12
97.0296 C5H5O2- 1 97.0295 0.65
98.0013 C4H2O3- 1 98.0009 3.99
106.006 C6H2O2- 1 106.006 0.09
106.0424 C7H6O- 1 106.0424 -0.06
107.0139 C6H3O2- 1 107.0139 0.39
108.0217 C6H4O2- 1 108.0217 -0.08
119.0138 C7H3O2- 1 119.0139 -0.36
121.0295 C7H5O2- 1 121.0295 -0.1
123.0087 C6H3O3- 1 123.0088 -0.22
127.1128 C8H15O- 1 127.1128 -0.23
136.0166 C7H4O3- 1 136.0166 -0.28
137.0243 C7H5O3- 1 137.0244 -0.59
149.0243 C8H5O3- 1 149.0244 -0.53
205.1597 C14H21O- 1 205.1598 -0.23
249.1495 C15H21O3- 1 249.1496 -0.37
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
67.0189 14862.1 1
68.9982 52190.7 6
69.0346 49218.1 6
70.006 43228.7 5
71.0139 30460.8 3
72.9932 24744 3
78.0111 9206.9 1
79.0189 47944.5 6
79.9905 29837.8 3
80.9982 16113.4 2
82.006 171285.6 21
91.019 262049.2 33
92.0267 1109335.9 141
93.0346 7513301 955
95.0138 2208664.2 280
97.0296 31113.8 3
98.0013 10049.5 1
106.006 96805.7 12
106.0424 35344.3 4
107.0139 24366.9 3
108.0217 2047009.9 260
119.0138 278615.7 35
121.0295 288663 36
123.0087 319184.4 40
127.1128 158752.3 20
136.0166 7854003.5 999
137.0243 5961873.5 758
149.0243 21718.5 2
205.1597 62831.3 7
249.1495 5930976 754
//