ACCESSION: MSBNK-LCSB-LU032355
RECORD_TITLE: Propyl gallate; LC-ESI-QFT; MS2; CE: 75; 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 3578
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3575
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 31286675.21387
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$SPLASH: splash10-004u-2900000000-ddf591813e1db725650d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -1.21
  55.0189 C3H3O- 1 55.0189 -0.84
  57.0345 C3H5O- 1 57.0346 -0.92
  58.006 C2H2O2- 1 58.006 -0.76
  59.0138 C2H3O2- 1 59.0139 -1.34
  60.9932 CHO3- 1 60.9931 0.99
  65.0033 C4HO- 1 65.0033 -0.08
  67.0189 C4H3O- 1 67.0189 0.02
  68.9982 C3HO2- 1 68.9982 0.11
  69.0346 C4H5O- 1 69.0346 0.42
  71.0138 C3H3O2- 1 71.0139 -0.07
  72.9932 C2HO3- 1 72.9931 0.6
  78.0111 C5H2O- 1 78.0111 -0.21
  79.0189 C5H3O- 1 79.0189 -0.13
  80.0266 C5H4O- 1 80.0268 -2.44
  81.0346 C5H5O- 1 81.0346 0.4
  82.0061 C4H2O2- 1 82.006 0.41
  83.0139 C4H3O2- 1 83.0139 0.32
  84.9932 C3HO3- 1 84.9931 0.84
  85.0297 C4H5O2- 1 85.0295 2.26
  86.001 C3H2O3- 1 86.0009 0.55
  87.0088 C3H3O3- 1 87.0088 0.71
  95.0139 C5H3O2- 1 95.0139 0.6
  96.9931 C4HO3- 1 96.9931 0.19
  97.0296 C5H5O2- 1 97.0295 0.49
  99.0088 C4H3O3- 1 99.0088 0.72
  100.9882 C3HO4- 1 100.988 1.32
  106.006 C6H2O2- 1 106.006 -0.05
  107.0139 C6H3O2- 1 107.0139 0.18
  108.0217 C6H4O2- 1 108.0217 0.42
  108.9933 C5HO3- 1 108.9931 1.36
  110.0009 C5H2O3- 1 110.0009 -0.07
  111.0088 C5H3O3- 1 111.0088 -0.04
  112.9882 C4HO4- 1 112.988 1.06
  123.0088 C6H3O3- 1 123.0088 0.59
  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 0.03
  138.0318 C7H6O3- 1 138.0322 -3.21
  139.0037 C6H3O4- 1 139.0037 0.19
  140.0115 C6H4O4- 1 140.0115 0.1
  141.9909 C5H2O5- 1 141.9908 0.63
  151.0035 C7H3O4- 1 151.0037 -1.34
  153.0192 C7H5O4- 1 153.0193 -0.99
  154.9986 C6H3O5- 1 154.9986 0.1
  168.0066 C7H4O5- 1 168.0064 0.92
  169.0141 C7H5O5- 1 169.0142 -0.69
  211.0613 C10H11O5- 1 211.0612 0.67
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0032 21353.5 13
  55.0189 32375.3 19
  57.0345 39760.7 24
  58.006 6240.2 3
  59.0138 15624.5 9
  60.9932 7274.9 4
  65.0033 102945.2 63
  67.0189 143248.8 88
  68.9982 69210.2 42
  69.0346 193235.7 119
  71.0138 88124.4 54
  72.9932 92430.2 57
  78.0111 86523.2 53
  79.0189 45690.7 28
  80.0266 4266.8 2
  81.0346 43956.5 27
  82.0061 49761.5 30
  83.0139 133872.3 82
  84.9932 14225.7 8
  85.0297 7238.5 4
  86.001 21909.4 13
  87.0088 48608.5 29
  95.0139 115623.3 71
  96.9931 34558 21
  97.0296 146612.3 90
  99.0088 38700.6 23
  100.9882 7849 4
  106.006 192318.8 118
  107.0139 24033.3 14
  108.0217 7077.2 4
  108.9933 5253.8 3
  110.0009 139360.6 85
  111.0088 789844.1 487
  112.9882 16812.4 10
  123.0088 322148.8 198
  124.0166 515142.5 317
  125.0244 1619012.6 999
  127.0037 326889.9 201
  136.988 577329 356
  138.0318 3277.2 2
  139.0037 853871.1 526
  140.0115 1328562.8 819
  141.9909 8829.1 5
  151.0035 6897.4 4
  153.0192 9579.8 5
  154.9986 126516.1 78
  168.0066 17202.7 10
  169.0141 83034.3 51
  211.0613 13359.5 8
//