ACCESSION: MSBNK-LCSB-LU061152
RECORD_TITLE: Nordihydroguaiaretic acid; LC-ESI-QFT; MS2; CE: 30; 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 4651
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4650
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 2679671.5
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$SPLASH: splash10-0udi-0009000000-db9c35143917a4a315ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0218 C6H4O2- 1 108.0217 1.3
  109.0295 C6H5O2- 1 109.0295 0.06
  121.0294 C7H5O2- 1 121.0295 -1.19
  122.0373 C7H6O2- 1 122.0373 -0.14
  123.0452 C7H7O2- 1 123.0452 0.39
  124.0164 C6H4O3- 1 124.0166 -1.24
  125.0244 C6H5O3- 1 125.0244 -0.34
  137.0245 C7H5O3- 1 137.0244 0.25
  149.024 C8H5O3- 1 149.0244 -3.13
  151.0036 C7H3O4- 1 151.0037 -0.47
  154.0272 C7H6O4- 1 154.0272 0.49
  177.092 C11H13O2- 1 177.0921 -0.33
  273.15 C17H21O3- 1 273.1496 1.32
  301.1445 C18H21O4- 1 301.1445 0.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  108.0218 13572.2 8
  109.0295 20678.7 13
  121.0294 2565.8 1
  122.0373 54305 35
  123.0452 21629.5 14
  124.0164 6106.9 3
  125.0244 5526.8 3
  137.0245 9197.4 5
  149.024 2062 1
  151.0036 5238.1 3
  154.0272 15110 9
  177.092 6771.4 4
  273.15 14772.2 9
  301.1445 1538593.4 999
//