ACCESSION: MSBNK-LCSB-LU032356
RECORD_TITLE: Propyl gallate; LC-ESI-QFT; MS2; CE: 90; 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 323
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3582
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3580
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propyl gallate
CH$NAME: propyl 3,4,5-trihydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂O₅
CH$EXACT_MASS: 212.0685
CH$SMILES: CCCOC(=O)C1=CC(O)=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
CH$LINK: CAS 121-79-9
CH$LINK: CHEBI 10607
CH$LINK: KEGG D02382
CH$LINK: PUBCHEM CID:4947
CH$LINK: INCHIKEY ZTHYODDOHIVTJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4778

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.149 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 211.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28860898.67578
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$SPLASH: splash10-020c-3900000000-2d50ae1afdbb09414a19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -0.92
  55.0189 C3H3O- 1 55.0189 -0.77
  57.0346 C3H5O- 1 57.0346 -0.66
  58.0061 C2H2O2- 1 58.006 1.67
  59.0138 C2H3O2- 1 59.0139 -0.31
  60.9934 CHO3- 1 60.9931 4.74
  65.0033 C4HO- 1 65.0033 -0.55
  67.019 C4H3O- 1 67.0189 0.25
  68.9982 C3HO2- 1 68.9982 0.11
  69.0346 C4H5O- 1 69.0346 0.42
  71.0139 C3H3O2- 1 71.0139 0.36
  72.9931 C2HO3- 1 72.9931 -0.03
  78.0111 C5H2O- 1 78.0111 0.19
  79.019 C5H3O- 1 79.0189 0.35
  80.0268 C5H4O- 1 80.0268 0.23
  81.0346 C5H5O- 1 81.0346 0.12
  82.0061 C4H2O2- 1 82.006 1.07
  83.0139 C4H3O2- 1 83.0139 0.32
  84.9931 C3HO3- 1 84.9931 0.04
  85.0295 C4H5O2- 1 85.0295 -0.16
  86.001 C3H2O3- 1 86.0009 0.47
  87.0088 C3H3O3- 1 87.0088 0.01
  95.0139 C5H3O2- 1 95.0139 0.28
  96.9932 C4HO3- 1 96.9931 0.74
  97.0296 C5H5O2- 1 97.0295 0.73
  99.0089 C4H3O3- 1 99.0088 1.41
  100.0169 C4H4O3- 1 100.0166 3.3
  106.006 C6H2O2- 1 106.006 0.02
  107.0138 C6H3O2- 1 107.0139 -0.32
  108.0217 C6H4O2- 1 108.0217 0.56
  110.0009 C5H2O3- 1 110.0009 0
  111.0088 C5H3O3- 1 111.0088 -0.04
  112.988 C4HO4- 1 112.988 0.11
  123.0088 C6H3O3- 1 123.0088 0.34
  124.0166 C6H4O3- 1 124.0166 -0.06
  125.0244 C6H5O3- 1 125.0244 -0.16
  127.0037 C5H3O4- 1 127.0037 0.09
  136.988 C6HO4- 1 136.988 -0.08
  139.0037 C6H3O4- 1 139.0037 0.19
  140.0115 C6H4O4- 1 140.0115 0.1
  141.9908 C5H2O5- 1 141.9908 0.2
  152.0118 C7H4O4- 1 152.0115 1.9
  154.9986 C6H3O5- 1 154.9986 0.2
  169.0142 C7H5O5- 1 169.0142 -0.42
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0032 50408.9 68
  55.0189 19950.6 27
  57.0346 48267.3 65
  58.0061 3699.2 5
  59.0138 8461.3 11
  60.9934 3195.3 4
  65.0033 88357.7 119
  67.019 128049.5 173
  68.9982 44480.8 60
  69.0346 208289.4 282
  71.0139 54164.2 73
  72.9931 49902.8 67
  78.0111 82074.6 111
  79.019 52619.2 71
  80.0268 6733.8 9
  81.0346 28922.3 39
  82.0061 23199.4 31
  83.0139 83595.5 113
  84.9931 9181.3 12
  85.0295 3670 4
  86.001 9160.9 12
  87.0088 28266 38
  95.0139 139949.1 189
  96.9932 21577.5 29
  97.0296 129776.7 176
  99.0089 21886.4 29
  100.0169 3927.8 5
  106.006 224212.7 304
  107.0138 16280.3 22
  108.0217 13014.9 17
  110.0009 75349.4 102
  111.0088 445077.2 604
  112.988 8920.5 12
  123.0088 325127.3 441
  124.0166 298351.5 405
  125.0244 677425.6 919
  127.0037 189383.3 257
  136.988 293007.6 397
  139.0037 490106.3 665
  140.0115 735857.8 999
  141.9908 4190.4 5
  152.0118 4610.3 6
  154.9986 61318.5 83
  169.0142 10879.6 14
//