ACCESSION: MSBNK-LCSB-LU061156
RECORD_TITLE: Nordihydroguaiaretic acid; LC-ESI-QFT; MS2; CE: 90; 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 4643
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4642
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2858008.723633
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$SPLASH: splash10-0ab9-0900000000-b3f2a46e3eb2a3acb4ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0032 C4HO- 1 65.0033 -0.8
  81.0346 C5H5O- 1 81.0346 -0.42
  93.0346 C6H5O- 1 93.0346 -0.21
  95.0502 C6H7O- 1 95.0502 -0.58
  108.0217 C6H4O2- 1 108.0217 0.02
  109.0295 C6H5O2- 1 109.0295 -0.15
  121.0294 C7H5O2- 1 121.0295 -0.68
  122.0373 C7H6O2- 1 122.0373 -0.2
  123.0451 C7H7O2- 1 123.0452 -0.48
  124.0164 C6H4O3- 1 124.0166 -1.42
  135.0453 C8H7O2- 1 135.0452 0.82
  137.0243 C7H5O3- 1 137.0244 -0.64
  149.0609 C9H9O2- 1 149.0608 0.71
  154.0272 C7H6O4- 1 154.0272 0.19
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0032 3002.9 67
  81.0346 2677.4 60
  93.0346 4615.2 104
  95.0502 3123.2 70
  108.0217 38538 870
  109.0295 44210 999
  121.0294 7447.8 168
  122.0373 29923.2 676
  123.0451 12543.5 283
  124.0164 3985.8 90
  135.0453 27147 613
  137.0243 5912.5 133
  149.0609 15724.7 355
  154.0272 6871.5 155
//