ACCESSION: MSBNK-LCSB-LU032354
RECORD_TITLE: Propyl gallate; LC-ESI-QFT; MS2; CE: 60; 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 3586
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3583
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 29762919.43652
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$SPLASH: splash10-004r-1900000000-cbee4dc742af33fda9a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -0.92
  55.0189 C3H3O- 1 55.0189 -1.6
  57.0345 C3H5O- 1 57.0346 -0.79
  58.006 C2H2O2- 1 58.006 -0.04
  59.0139 C2H3O2- 1 59.0139 1.5
  60.9932 CHO3- 1 60.9931 1.36
  65.0033 C4HO- 1 65.0033 -0.31
  66.0111 C4H2O- 1 66.0111 -0.43
  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 0.15
  72.9931 C2HO3- 1 72.9931 0.39
  78.0111 C5H2O- 1 78.0111 -0.3
  79.019 C5H3O- 1 79.0189 0.16
  80.0268 C5H4O- 1 80.0268 0.99
  81.0346 C5H5O- 1 81.0346 0.4
  82.0061 C4H2O2- 1 82.006 0.41
  83.0139 C4H3O2- 1 83.0139 0.41
  84.9931 C3HO3- 1 84.9931 -0.68
  86.0009 C3H2O3- 1 86.0009 0.02
  87.0088 C3H3O3- 1 87.0088 0.1
  95.0138 C5H3O2- 1 95.0139 -0.04
  96.9931 C4HO3- 1 96.9931 0.03
  97.0295 C5H5O2- 1 97.0295 0.34
  99.0088 C4H3O3- 1 99.0088 0.34
  100.0167 C4H4O3- 1 100.0166 1.24
  100.988 C3HO4- 1 100.988 -0.19
  106.006 C6H2O2- 1 106.006 0.02
  107.0138 C6H3O2- 1 107.0139 -0.82
  108.9929 C5HO3- 1 108.9931 -2.14
  110.0009 C5H2O3- 1 110.0009 -0.14
  111.0088 C5H3O3- 1 111.0088 0.03
  112.9881 C4HO4- 1 112.988 0.92
  123.0088 C6H3O3- 1 123.0088 0.46
  124.0166 C6H4O3- 1 124.0166 0.12
  125.0244 C6H5O3- 1 125.0244 -0.28
  127.0037 C5H3O4- 1 127.0037 -0.09
  136.988 C6HO4- 1 136.988 0.03
  138.0325 C7H6O3- 1 138.0322 1.87
  139.0037 C6H3O4- 1 139.0037 0.19
  140.0115 C6H4O4- 1 140.0115 0.1
  141.0201 C6H5O4- 1 141.0193 5.74
  141.9907 C5H2O5- 1 141.9908 -0.66
  151.0036 C7H3O4- 1 151.0037 -0.23
  153.0192 C7H5O4- 1 153.0193 -0.79
  154.9986 C6H3O5- 1 154.9986 -0.2
  168.0065 C7H4O5- 1 168.0064 0.2
  169.0143 C7H5O5- 1 169.0142 0.03
  211.0612 C10H11O5- 1 211.0612 0.16
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0032 9223.2 3
  55.0189 27290.7 9
  57.0345 17357.8 6
  58.006 9341.7 3
  59.0139 17543.1 6
  60.9932 11039 3
  65.0033 104804.4 37
  66.0111 4154.3 1
  67.019 121439.9 42
  68.9982 84482.5 29
  69.0346 119631.4 42
  71.0139 107988.8 38
  72.9931 123647.1 43
  78.0111 28720.1 10
  79.019 28751.3 10
  80.0268 5961.4 2
  81.0346 44122.1 15
  82.0061 64616.7 22
  83.0139 157911.5 55
  84.9931 21410.7 7
  86.0009 25592.4 9
  87.0088 59745.8 21
  95.0138 94352.5 33
  96.9931 44973.5 15
  97.0295 112798.8 39
  99.0088 38626.2 13
  100.0167 4110.6 1
  100.988 6529 2
  106.006 78330.5 27
  107.0138 19446.1 6
  108.9929 5231.5 1
  110.0009 176285.6 62
  111.0088 955013.9 338
  112.9881 17638.5 6
  123.0088 250080.5 88
  124.0166 613980.4 217
  125.0244 2821836.5 999
  127.0037 412011.2 145
  136.988 663248.7 234
  138.0325 4469.2 1
  139.0037 985018.6 348
  140.0115 1568205.1 555
  141.0201 6435.2 2
  141.9907 10877.5 3
  151.0036 38055 13
  153.0192 13685.1 4
  154.9986 132008.4 46
  168.0065 191570.7 67
  169.0143 591676.6 209
  211.0612 226223.4 80
//