ACCESSION: MSBNK-LCSB-LU061154
RECORD_TITLE: Nordihydroguaiaretic acid; 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 611
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4551
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4548
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nordihydroguaiaretic acid
CH$NAME: 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₂O₄
CH$EXACT_MASS: 302.1518
CH$SMILES: CC(CC1=CC(O)=C(O)C=C1)C(C)CC1=CC=C(O)C(O)=C1
CH$IUPAC: InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
CH$LINK: CAS 519-34-6
CH$LINK: CHEBI 7625
CH$LINK: KEGG C10719
CH$LINK: PUBCHEM CID:4534
CH$LINK: INCHIKEY HCZKYJDFEPMADG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4375

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 17.121 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 141.0113
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2494580.739258
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$SPLASH: splash10-00di-0900000000-010301386a46f997b17b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.6
  81.0345 C5H5O- 1 81.0346 -0.52
  83.0503 C5H7O- 1 83.0502 1.04
  93.0345 C6H5O- 1 93.0346 -0.54
  95.0502 C6H7O- 1 95.0502 -0.82
  107.0139 C6H3O2- 1 107.0139 0.64
  108.0217 C6H4O2- 1 108.0217 0.09
  109.0295 C6H5O2- 1 109.0295 -0.36
  111.0089 C5H3O3- 1 111.0088 1.17
  121.0296 C7H5O2- 1 121.0295 0.64
  122.0373 C7H6O2- 1 122.0373 0.05
  123.0451 C7H7O2- 1 123.0452 -0.05
  124.0165 C6H4O3- 1 124.0166 -0.38
  125.0245 C6H5O3- 1 125.0244 0.57
  135.0451 C8H7O2- 1 135.0452 -0.31
  136.0166 C7H4O3- 1 136.0166 0.12
  137.0244 C7H5O3- 1 137.0244 -0.41
  149.0244 C8H5O3- 1 149.0244 0.15
  149.0607 C9H9O2- 1 149.0608 -0.52
  151.0766 C9H11O2- 1 151.0765 1.24
  153.0193 C7H5O4- 1 153.0193 -0.52
  154.0272 C7H6O4- 1 154.0272 0.09
  173.1178 C9H17O3- 1 173.1183 -3.17
  175.0759 C11H11O2- 1 175.0765 -3.34
  177.0919 C11H13O2- 1 177.0921 -1.19
  191.1084 C12H15O2- 1 191.1078 3.51
  245.1548 C16H21O2- 1 245.1547 0.27
  273.1499 C17H21O3- 1 273.1496 1.1
  301.1445 C18H21O4- 1 301.1445 0.04
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0033 2797.9 4
  81.0345 12876.2 22
  83.0503 18575.5 31
  93.0345 5765.2 9
  95.0502 7295.8 12
  107.0139 3475.3 5
  108.0217 167987.4 287
  109.0295 156924.5 268
  111.0089 2314.3 3
  121.0296 13072.1 22
  122.0373 583286 999
  123.0451 92026.8 157
  124.0165 68247.6 116
  125.0245 3351.2 5
  135.0451 43861.7 75
  136.0166 16421.2 28
  137.0244 141476.1 242
  149.0244 2502.4 4
  149.0607 37916.9 64
  151.0766 3204.7 5
  153.0193 14487.9 24
  154.0272 214710.8 367
  173.1178 2480.5 4
  175.0759 2506.8 4
  177.0919 8138.1 13
  191.1084 2340.3 4
  245.1548 6179.8 10
  273.1499 15209.3 26
  301.1445 47847.1 81
//