ACCESSION: MSBNK-LCSB-LU059353
RECORD_TITLE: Octyl gallate; 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 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 5226
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5225
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 4011816.0625
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$SPLASH: splash10-017i-0920000000-595102a475a3efc5dd24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.21
  59.0139 C2H3O2- 1 59.0139 0.98
  65.0033 C4HO- 1 65.0033 0.49
  67.019 C4H3O- 1 67.0189 1.13
  68.9981 C3HO2- 1 68.9982 -1.15
  69.0346 C4H5O- 1 69.0346 0.82
  71.0139 C3H3O2- 1 71.0139 0.2
  72.9931 C2HO3- 1 72.9931 0.12
  79.0189 C5H3O- 1 79.0189 -0.01
  82.0059 C4H2O2- 1 82.006 -1.06
  83.0138 C4H3O2- 1 83.0139 -0.41
  86.001 C3H2O3- 1 86.0009 0.51
  87.0088 C3H3O3- 1 87.0088 0.42
  95.0139 C5H3O2- 1 95.0139 0.23
  96.9932 C4HO3- 1 96.9931 1.29
  97.0296 C5H5O2- 1 97.0295 0.88
  99.0089 C4H3O3- 1 99.0088 1.72
  110.0009 C5H2O3- 1 110.0009 -0.17
  111.0088 C5H3O3- 1 111.0088 -0.06
  123.0088 C6H3O3- 1 123.0088 0.02
  124.0165 C6H4O3- 1 124.0166 -0.87
  125.0244 C6H5O3- 1 125.0244 -0.28
  127.0036 C5H3O4- 1 127.0037 -0.63
  136.988 C6HO4- 1 136.988 -0.24
  139.0037 C6H3O4- 1 139.0037 0.03
  140.0115 C6H4O4- 1 140.0115 0.05
  141.9906 C5H2O5- 1 141.9908 -1.03
  151.0037 C7H3O4- 1 151.0037 0.24
  154.9987 C6H3O5- 1 154.9986 0.75
  166.9987 C7H3O5- 1 166.9986 0.44
  168.0064 C7H4O5- 1 168.0064 0.01
  169.0142 C7H5O5- 1 169.0142 -0.25
  237.1498 C14H21O3- 1 237.1496 0.7
  281.1394 C15H21O5- 1 281.1394 -0.1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0189 1892.3 4
  59.0139 1831.1 4
  65.0033 8560.1 20
  67.019 11209.7 26
  68.9981 8911.6 21
  69.0346 5636.1 13
  71.0139 12904.5 30
  72.9931 11757.2 28
  79.0189 2851.7 6
  82.0059 5286.5 12
  83.0138 12176.5 29
  86.001 2649.5 6
  87.0088 6538.9 15
  95.0139 6859.9 16
  96.9932 5009.5 12
  97.0296 4251.6 10
  99.0089 4511.4 10
  110.0009 19236.1 46
  111.0088 98017 234
  123.0088 27926.1 66
  124.0165 43514.9 104
  125.0244 416885.5 999
  127.0036 53542.4 128
  136.988 73047 175
  139.0037 118495.9 283
  140.0115 166207.6 398
  141.9906 2967.1 7
  151.0037 13356.6 32
  154.9987 14727.7 35
  166.9987 2579 6
  168.0064 136940.2 328
  169.0142 333565.5 799
  237.1498 3468.2 8
  281.1394 374249.4 896
//