ACCESSION: MSBNK-LCSB-LU032353
RECORD_TITLE: Propyl 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 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 3565
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3561
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 30190837.16357
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$SPLASH: splash10-0400-0920000000-70fddc964f8d930b689b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.7
  57.0345 C3H5O- 1 57.0346 -1.12
  58.006 C2H2O2- 1 58.006 -0.43
  59.0138 C2H3O2- 1 59.0139 -0.5
  60.9931 CHO3- 1 60.9931 0.24
  65.0033 C4HO- 1 65.0033 -0.43
  66.0112 C4H2O- 1 66.0111 1.54
  67.0189 C4H3O- 1 67.0189 -0.2
  68.9982 C3HO2- 1 68.9982 -0.22
  69.0346 C4H5O- 1 69.0346 -0.35
  71.0138 C3H3O2- 1 71.0139 -0.07
  72.9931 C2HO3- 1 72.9931 0.07
  78.0111 C5H2O- 1 78.0111 -0.01
  79.0188 C5H3O- 1 79.0189 -1.87
  81.0345 C5H5O- 1 81.0346 -0.73
  82.0061 C4H2O2- 1 82.006 0.32
  83.0139 C4H3O2- 1 83.0139 0.23
  84.9931 C3HO3- 1 84.9931 0.31
  86.0009 C3H2O3- 1 86.0009 0.02
  87.0088 C3H3O3- 1 87.0088 0.45
  95.0138 C5H3O2- 1 95.0139 -0.12
  96.9931 C4HO3- 1 96.9931 -0.2
  97.0296 C5H5O2- 1 97.0295 0.73
  99.0088 C4H3O3- 1 99.0088 0.57
  100.0165 C4H4O3- 1 100.0166 -0.74
  100.988 C3HO4- 1 100.988 -0.19
  106.0059 C6H2O2- 1 106.006 -1.21
  107.014 C6H3O2- 1 107.0139 1.18
  108.9927 C5HO3- 1 108.9931 -3.96
  110.0009 C5H2O3- 1 110.0009 -0.42
  111.0088 C5H3O3- 1 111.0088 -0.04
  112.9881 C4HO4- 1 112.988 0.52
  123.0088 C6H3O3- 1 123.0088 0.65
  124.0165 C6H4O3- 1 124.0166 -0.37
  125.0244 C6H5O3- 1 125.0244 -0.34
  127.0036 C5H3O4- 1 127.0037 -0.27
  136.988 C6HO4- 1 136.988 -0.19
  138.0324 C7H6O3- 1 138.0322 1.32
  139.0037 C6H3O4- 1 139.0037 -0.03
  140.0115 C6H4O4- 1 140.0115 -0.01
  141.0191 C6H5O4- 1 141.0193 -1.4
  141.9907 C5H2O5- 1 141.9908 -0.66
  151.0036 C7H3O4- 1 151.0037 -0.53
  153.0193 C7H5O4- 1 153.0193 -0.29
  154.9986 C6H3O5- 1 154.9986 0.1
  167.0714 C9H11O3- 1 167.0714 0.26
  168.0064 C7H4O5- 1 168.0064 0.11
  169.0142 C7H5O5- 1 169.0142 -0.24
  211.0612 C10H11O5- 1 211.0612 -0.2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  55.0189 20803.6 6
  57.0345 7923.9 2
  58.006 7797.2 2
  59.0138 13449.7 4
  60.9931 6533.2 2
  65.0033 70229.8 23
  66.0112 4189.5 1
  67.0189 79769.3 26
  68.9982 63403.4 21
  69.0346 30988.6 10
  71.0138 75790.4 25
  72.9931 84457.7 28
  78.0111 5960 2
  79.0188 6684.5 2
  81.0345 21808.7 7
  82.0061 56453.2 18
  83.0139 130434.9 43
  84.9931 15676.6 5
  86.0009 17729.1 5
  87.0088 47920 16
  95.0138 36964.3 12
  96.9931 30272.3 10
  97.0296 39776.4 13
  99.0088 31649 10
  100.0165 3641.1 1
  100.988 7046.9 2
  106.0059 8512.2 2
  107.014 9125.7 3
  108.9927 4393.1 1
  110.0009 135191.3 45
  111.0088 749755.6 251
  112.9881 17873 5
  123.0088 110115.7 36
  124.0165 601845.1 201
  125.0244 2976839.2 999
  127.0036 323499.1 108
  136.988 535282.2 179
  138.0324 11145 3
  139.0037 776860.4 260
  140.0115 1229284.4 412
  141.0191 6675 2
  141.9907 6615.8 2
  151.0036 88464.4 29
  153.0193 12592.1 4
  154.9986 107530.8 36
  167.0714 19325.4 6
  168.0064 1090773.1 366
  169.0142 2402917.2 806
  211.0612 2922545.5 980
//