ACCESSION: MSBNK-LCSB-LU138454
RECORD_TITLE: Hexylparaben; 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 1384
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5308
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5303
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Hexylparaben
CH$NAME: hexyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18O3
CH$EXACT_MASS: 222.1256
CH$SMILES: CCCCCCOC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
CH$LINK: CAS
1083-27-8
CH$LINK: PUBCHEM
CID:14127
CH$LINK: INCHIKEY
ULULAZKOCFNOIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13504
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.967 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 221.1183
MS$FOCUSED_ION: PRECURSOR_M/Z 221.1183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 82629326.16406
MS$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$SPLASH: splash10-0006-9400000000-30994ca6e69a0ad67197
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 1 53.0033 -0.41
65.0033 C4HO- 1 65.0033 0.37
65.0396 C5H5- 1 65.0397 -0.71
67.019 C4H3O- 1 67.0189 1.47
68.9982 C3HO2- 1 68.9982 -0.26
69.0346 C4H5O- 1 69.0346 -0.28
70.0061 C3H2O2- 1 70.006 1.12
71.0138 C3H3O2- 1 71.0139 -0.23
72.9932 C2HO3- 1 72.9931 1.48
78.0113 C5H2O- 1 78.0111 2.76
79.0189 C5H3O- 1 79.0189 -0.3
79.9904 C4O2- 1 79.9904 -0.11
80.9983 C4HO2- 1 80.9982 1.38
82.006 C4H2O2- 1 82.006 0.05
86.001 C3H2O3- 1 86.0009 0.77
91.019 C6H3O- 1 91.0189 0.27
92.0268 C6H4O- 1 92.0268 0.18
93.0346 C6H5O- 1 93.0346 -0.29
95.0138 C5H3O2- 1 95.0139 -0.33
97.0296 C5H5O2- 1 97.0295 0.57
97.066 C6H9O- 1 97.0659 0.79
98.0013 C4H2O3- 1 98.0009 3.45
99.0815 C6H11O- 1 99.0815 0.08
106.006 C6H2O2- 1 106.006 -0.32
106.0425 C7H6O- 1 106.0424 0.46
107.0139 C6H3O2- 1 107.0139 0.64
108.0217 C6H4O2- 1 108.0217 -0.12
119.0138 C7H3O2- 1 119.0139 -0.38
121.0295 C7H5O2- 1 121.0295 -0.18
123.0088 C6H3O3- 1 123.0088 0.15
136.0165 C7H4O3- 1 136.0166 -0.44
137.0243 C7H5O3- 1 137.0244 -0.53
149.024 C8H5O3- 1 149.0244 -2.61
221.1182 C13H17O3- 1 221.1183 -0.5
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
53.0033 17359.5 1
65.0033 21217.5 2
65.0396 15645 1
67.019 38677 4
68.9982 92323.3 9
69.0346 95407.6 9
70.0061 57036.2 5
71.0138 59644.4 6
72.9932 49236.4 5
78.0113 20539 2
79.0189 69434.3 7
79.9904 59911.8 6
80.9983 36553.1 3
82.006 289596.7 30
86.001 14394 1
91.019 726800 75
92.0268 1479343.8 153
93.0346 9640819 999
95.0138 3768482.2 390
97.0296 58063.2 6
97.066 14143.6 1
98.0013 15944.9 1
99.0815 693099.4 71
106.006 205728.3 21
106.0425 25797.6 2
107.0139 28181.2 2
108.0217 3498597.8 362
119.0138 129053.7 13
121.0295 357549.2 37
123.0088 503096.6 52
136.0165 2648573.5 274
137.0243 1941144.8 201
149.024 12597.6 1
221.1182 388817.1 40
//
