ACCESSION: MSBNK-LCSB-LU059355
RECORD_TITLE: Octyl gallate; 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 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 5225
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5224
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 5189932.736328
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$SPLASH: splash10-004u-1900000000-ff0df7451b8fd6b116fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -1.92
  55.0189 C3H3O- 1 55.0189 -0.69
  59.0139 C2H3O2- 1 59.0139 0.27
  65.0033 C4HO- 1 65.0033 -0.33
  67.0189 C4H3O- 1 67.0189 -0.12
  68.9982 C3HO2- 1 68.9982 -0.04
  69.0346 C4H5O- 1 69.0346 0.27
  71.0139 C3H3O2- 1 71.0139 0.95
  72.9932 C2HO3- 1 72.9931 0.54
  78.0111 C5H2O- 1 78.0111 -0.27
  79.0189 C5H3O- 1 79.0189 -0.97
  81.0346 C5H5O- 1 81.0346 -0.42
  82.006 C4H2O2- 1 82.006 -0.6
  83.0139 C4H3O2- 1 83.0139 0.51
  87.0087 C3H3O3- 1 87.0088 -0.29
  95.0139 C5H3O2- 1 95.0139 0.63
  96.9932 C4HO3- 1 96.9931 0.58
  97.0295 C5H5O2- 1 97.0295 -0.14
  99.0088 C4H3O3- 1 99.0088 0.72
  106.006 C6H2O2- 1 106.006 0.19
  107.0139 C6H3O2- 1 107.0139 0.64
  110.001 C5H2O3- 1 110.0009 0.24
  111.0088 C5H3O3- 1 111.0088 -0.13
  123.0088 C6H3O3- 1 123.0088 0.02
  124.0166 C6H4O3- 1 124.0166 0.05
  125.0244 C6H5O3- 1 125.0244 -0.16
  127.0037 C5H3O4- 1 127.0037 -0.03
  136.9881 C6HO4- 1 136.988 0.21
  139.0037 C6H3O4- 1 139.0037 0.14
  140.0115 C6H4O4- 1 140.0115 0.27
  141.9908 C5H2O5- 1 141.9908 0.04
  154.9989 C6H3O5- 1 154.9986 1.64
  169.0143 C7H5O5- 1 169.0142 0.3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0032 5565.2 18
  55.0189 5117.6 17
  59.0139 1971.8 6
  65.0033 17675.7 59
  67.0189 23616.8 79
  68.9982 11795.9 39
  69.0346 33344.2 112
  71.0139 12857.5 43
  72.9932 15086.7 50
  78.0111 11553.6 38
  79.0189 9284.6 31
  81.0346 7763.4 26
  82.006 4513.9 15
  83.0139 18122.7 61
  87.0087 8066.3 27
  95.0139 20243.1 68
  96.9932 4902.1 16
  97.0295 24740.2 83
  99.0088 4057.7 13
  106.006 34246.4 115
  107.0139 2355.4 7
  110.001 23418.6 79
  111.0088 135264.8 456
  123.0088 66831.2 225
  124.0166 55723.2 188
  125.0244 296062.4 999
  127.0037 61488.2 207
  136.9881 89194.7 300
  139.0037 137129.7 462
  140.0115 223216.2 753
  141.9908 2668.8 9
  154.9989 17382.8 58
  169.0143 13099.9 44
//