ACCESSION: MSBNK-LCSB-LU061155
RECORD_TITLE: Nordihydroguaiaretic acid; LC-ESI-QFT; MS2; CE: 75; 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 4658
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4657
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3071705.038086
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$SPLASH: splash10-05fr-0900000000-2ff8093452f2ce32e8fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 -0.38
  95.0503 C6H7O- 1 95.0502 0.22
  108.0218 C6H4O2- 1 108.0217 0.73
  109.0295 C6H5O2- 1 109.0295 -0.01
  121.0295 C7H5O2- 1 121.0295 -0.24
  122.0374 C7H6O2- 1 122.0373 0.23
  123.0452 C7H7O2- 1 123.0452 0.64
  124.0166 C6H4O3- 1 124.0166 0.24
  135.0452 C8H7O2- 1 135.0452 0.37
  136.0165 C7H4O3- 1 136.0166 -0.44
  137.0245 C7H5O3- 1 137.0244 0.25
  149.0607 C9H9O2- 1 149.0608 -0.62
  154.0272 C7H6O4- 1 154.0272 0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.0346 2076.4 25
  95.0503 4492.5 55
  108.0218 49428.7 607
  109.0295 50761.1 623
  121.0295 2270.3 27
  122.0374 81292 999
  123.0452 19794.6 243
  124.0166 11061.1 135
  135.0452 24623.5 302
  136.0165 3234.9 39
  137.0245 18600 228
  149.0607 15290.6 187
  154.0272 35987.3 442
//