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MassBank Record: MSBNK-LCSB-LU059352

Octyl gallate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU059352
RECORD_TITLE: Octyl gallate; LC-ESI-QFT; MS2; CE: 30; 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 5221
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5220
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5334194.017578
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$SPLASH: splash10-001i-0290000000-af68d31fc46621a5700c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9982 C3HO2- 1 68.9982 0.4
  71.014 C3H3O2- 1 71.0139 1.49
  83.0138 C4H3O2- 1 83.0139 -0.23
  110.0008 C5H2O3- 1 110.0009 -1.56
  111.0087 C5H3O3- 1 111.0088 -0.61
  123.0089 C6H3O3- 1 123.0088 1.14
  124.0168 C6H4O3- 1 124.0166 1.78
  125.0244 C6H5O3- 1 125.0244 -0.1
  126.0115 C9H2O- 1 126.0111 3.23
  127.0036 C5H3O4- 1 127.0037 -0.63
  136.988 C6HO4- 1 136.988 -0.57
  139.0037 C6H3O4- 1 139.0037 0.14
  140.0116 C6H4O4- 1 140.0115 0.92
  151.0036 C7H3O4- 1 151.0037 -0.87
  154.9983 C6H3O5- 1 154.9986 -1.71
  166.9984 C7H3O5- 1 166.9986 -1.29
  168.0066 C7H4O5- 1 168.0064 0.82
  169.0143 C7H5O5- 1 169.0142 0.12
  237.1497 C14H21O3- 1 237.1496 0.5
  281.1394 C15H21O5- 1 281.1394 -0.1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.9982 3486.8 1
  71.014 4066.3 1
  83.0138 6007.7 2
  110.0008 3700.7 1
  111.0087 19846.1 7
  123.0089 7138.9 2
  124.0168 25939.4 9
  125.0244 97577.8 37
  126.0115 3327 1
  127.0036 9000.8 3
  136.988 16322.6 6
  139.0037 26609.3 10
  140.0116 31035.6 11
  151.0036 5632.2 2
  154.9983 2661.5 1
  166.9984 6468.3 2
  168.0066 136256.5 51
  169.0143 291366.7 110
  237.1497 3470.2 1
  281.1394 2627914.2 999
//

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