ACCESSION: MSBNK-LCSB-LU059354
RECORD_TITLE: Octyl gallate; 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 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 5194
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5193
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 18.717 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 4107917.81543
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$SPLASH: splash10-004i-1900000000-ef55028a73e404fbedfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.55
  65.0033 C4HO- 1 65.0033 -0.1
  67.019 C4H3O- 1 67.0189 0.22
  68.9982 C3HO2- 1 68.9982 -0.15
  69.0346 C4H5O- 1 69.0346 0.27
  71.014 C3H3O2- 1 71.0139 1.49
  72.9931 C2HO3- 1 72.9931 0.12
  78.0112 C5H2O- 1 78.0111 1
  79.0188 C5H3O- 1 79.0189 -1.26
  81.0346 C5H5O- 1 81.0346 0.71
  82.006 C4H2O2- 1 82.006 -0.6
  83.0138 C4H3O2- 1 83.0139 -0.04
  86.001 C3H2O3- 1 86.0009 1.13
  87.0088 C3H3O3- 1 87.0088 0.5
  95.0139 C5H3O2- 1 95.0139 0.55
  96.9932 C4HO3- 1 96.9931 0.66
  97.0295 C5H5O2- 1 97.0295 -0.38
  99.0089 C4H3O3- 1 99.0088 1.57
  106.0059 C6H2O2- 1 106.006 -1.18
  107.0137 C6H3O2- 1 107.0139 -1.65
  110.0009 C5H2O3- 1 110.0009 0.04
  111.0087 C5H3O3- 1 111.0088 -0.2
  123.0088 C6H3O3- 1 123.0088 0.21
  124.0166 C6H4O3- 1 124.0166 -0.07
  125.0244 C6H5O3- 1 125.0244 -0.22
  127.0037 C5H3O4- 1 127.0037 0.03
  136.988 C6HO4- 1 136.988 -0.13
  139.0037 C6H3O4- 1 139.0037 0.14
  140.0115 C6H4O4- 1 140.0115 0.16
  141.9903 C5H2O5- 1 141.9908 -3.07
  151.0035 C7H3O4- 1 151.0037 -1.07
  154.9987 C6H3O5- 1 154.9986 0.95
  168.0065 C7H4O5- 1 168.0064 0.73
  169.0143 C7H5O5- 1 169.0142 0.02
  281.1392 C15H21O5- 1 281.1394 -0.97
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0189 4353.8 10
  65.0033 15586.3 37
  67.019 15909.6 38
  68.9982 13096 31
  69.0346 13858.7 33
  71.014 14601.3 35
  72.9931 18400.5 44
  78.0112 1864.6 4
  79.0188 4350.4 10
  81.0346 5110 12
  82.006 4756.6 11
  83.0138 22958.1 55
  86.001 3758.9 9
  87.0088 8809.7 21
  95.0139 12494 30
  96.9932 6322.1 15
  97.0295 14457.6 34
  99.0089 5245.2 12
  106.0059 8469.7 20
  107.0137 2782.1 6
  110.0009 21757.8 52
  111.0087 136786.5 331
  123.0088 45989.7 111
  124.0166 58685.7 142
  125.0244 412722.9 999
  127.0037 59184 143
  136.988 91461.1 221
  139.0037 140752.7 340
  140.0115 227799.8 551
  141.9903 2441.9 5
  151.0035 5791.3 14
  154.9987 20978.3 50
  168.0065 22727.8 55
  169.0143 89067.9 215
  281.1392 14916.9 36
//