ACCESSION: MSBNK-LCSB-LU059356
RECORD_TITLE: Octyl gallate; LC-ESI-QFT; MS2; CE: 90; 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 593
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 5149
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5147
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Octyl gallate
CH$NAME: octyl 3,4,5-trihydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22O5
CH$EXACT_MASS: 282.1467
CH$SMILES: CCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
CH$LINK: CAS
1034-01-1
CH$LINK: CHEBI
83631
CH$LINK: PUBCHEM
CID:61253
CH$LINK: INCHIKEY
NRPKURNSADTHLJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
55194
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.717 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 357.026
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3407128.436523
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: splash10-020c-2900000000-ac1f49bc946b463404e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0032 C3HO- 1 53.0033 -1.49
55.019 C3H3O- 1 55.0189 0.35
65.0033 C4HO- 1 65.0033 0.6
67.019 C4H3O- 1 67.0189 0.56
68.9983 C3HO2- 1 68.9982 0.95
69.0346 C4H5O- 1 69.0346 0.38
71.0139 C3H3O2- 1 71.0139 0.31
72.9932 C2HO3- 1 72.9931 0.64
78.0111 C5H2O- 1 78.0111 -0.27
79.0191 C5H3O- 1 79.0189 1.44
81.0346 C5H5O- 1 81.0346 0.14
82.0061 C4H2O2- 1 82.006 0.89
83.0139 C4H3O2- 1 83.0139 0.14
87.0088 C3H3O3- 1 87.0088 -0.11
95.0139 C5H3O2- 1 95.0139 0.63
96.9931 C4HO3- 1 96.9931 -0.44
97.0295 C5H5O2- 1 97.0295 -0.06
99.0089 C4H3O3- 1 99.0088 1.8
106.006 C6H2O2- 1 106.006 -0.03
107.014 C6H3O2- 1 107.0139 1.06
110.0009 C5H2O3- 1 110.0009 -0.03
111.0088 C5H3O3- 1 111.0088 0.14
123.0088 C6H3O3- 1 123.0088 0.27
124.0166 C6H4O3- 1 124.0166 0.24
125.0244 C6H5O3- 1 125.0244 0.08
127.0037 C5H3O4- 1 127.0037 0.45
136.988 C6HO4- 1 136.988 0.09
139.0037 C6H3O4- 1 139.0037 0.36
140.0115 C6H4O4- 1 140.0115 0.27
154.9988 C6H3O5- 1 154.9986 1.35
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0032 10838.1 74
55.019 3931.1 26
65.0033 16471.6 112
67.019 27209 186
68.9983 7932.8 54
69.0346 42496.5 291
71.0139 9559.3 65
72.9932 11517.9 78
78.0111 14140.7 96
79.0191 8402.7 57
81.0346 4464.4 30
82.0061 2759.9 18
83.0139 14166.7 97
87.0088 3398.2 23
95.0139 32223.2 220
96.9931 3944.7 27
97.0295 28168.3 193
99.0089 2796.9 19
106.006 41926.1 287
107.014 3459.9 23
110.0009 14065.1 96
111.0088 91388.4 626
123.0088 62309.6 427
124.0166 44493.1 305
125.0244 144693.2 991
127.0037 32621.9 223
136.988 59152.8 405
139.0037 86383.5 592
140.0115 145720.5 999
154.9988 12408.6 85
//
