ACCESSION: MSBNK-LCSB-LU032352
RECORD_TITLE: Propyl gallate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 3643
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3639

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 30149996.20703
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$SPLASH: splash10-03di-0490000000-502ac5be04c11da5d505
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.51
  67.019 C4H3O- 1 67.0189 0.48
  68.9983 C3HO2- 1 68.9982 0.88
  71.0139 C3H3O2- 1 71.0139 0.68
  72.9932 C2HO3- 1 72.9931 1.33
  82.006 C4H2O2- 1 82.006 -0.14
  83.0138 C4H3O2- 1 83.0139 -0.05
  87.0088 C3H3O3- 1 87.0088 -0.08
  95.0138 C5H3O2- 1 95.0139 -0.36
  110.0011 C5H2O3- 1 110.0009 1.04
  111.0088 C5H3O3- 1 111.0088 0.38
  123.0089 C6H3O3- 1 123.0088 0.77
  124.0163 C6H4O3- 1 124.0166 -2.46
  125.0244 C6H5O3- 1 125.0244 -0.03
  127.0037 C5H3O4- 1 127.0037 -0.15
  136.9881 C6HO4- 1 136.988 0.14
  139.0037 C6H3O4- 1 139.0037 0.3
  140.0116 C6H4O4- 1 140.0115 0.42
  151.0036 C7H3O4- 1 151.0037 -0.23
  154.9989 C6H3O5- 1 154.9986 1.97
  167.0712 C9H11O3- 1 167.0714 -1.2
  168.0065 C7H4O5- 1 168.0064 0.38
  169.0143 C7H5O5- 1 169.0142 0.12
  211.0611 C10H11O5- 1 211.0612 -0.27
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0033 18312.1 1
  67.019 24330.2 1
  68.9983 17134.6 1
  71.0139 20512.9 1
  72.9932 21107.7 1
  82.006 15945.3 1
  83.0138 27829.5 2
  87.0088 16121.9 1
  95.0138 13300.2 1
  110.0011 36213.7 2
  111.0088 210635.5 17
  123.0089 24676.1 2
  124.0163 272129.8 22
  125.0244 933346.2 75
  127.0037 92620.5 7
  136.9881 143501.5 11
  139.0037 219407.1 17
  140.0116 344206.5 27
  151.0036 49699.9 4
  154.9989 25124.4 2
  167.0712 14105.9 1
  168.0065 1272194.9 103
  169.0143 2516313.2 204
  211.0611 12317709 999
//