ACCESSION: MSBNK-LCSB-LU059351
RECORD_TITLE: Octyl gallate; LC-ESI-QFT; MS2; CE: 15; 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 5223
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5222
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 3486893.46875
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$SPLASH: splash10-001i-0090000000-35813797e880839d611c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.0173 C6H4O3- 1 124.0166 5.96
  126.0119 C9H2O- 1 126.0111 5.95
  168.0065 C7H4O5- 1 168.0064 0.55
  169.0142 C7H5O5- 1 169.0142 -0.07
  281.1395 C15H21O5- 1 281.1394 0.11
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  124.0173 11234.6 4
  126.0119 3077 1
  168.0065 7818.3 3
  169.0142 18361.6 7
  281.1395 2431478 999
//