ACCESSION: MSBNK-LCSB-LU061153
RECORD_TITLE: Nordihydroguaiaretic acid; LC-ESI-QFT; MS2; CE: 45; 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 4591
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4587
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 12344112.59375
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$SPLASH: splash10-0uk9-0904000000-871b9ad2cbd405e0a2ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0345 C5H5O- 1 81.0346 -0.52
  83.0503 C5H7O- 1 83.0502 0.22
  93.0346 C6H5O- 1 93.0346 0.61
  95.0502 C6H7O- 1 95.0502 0.06
  107.014 C6H3O2- 1 107.0139 1.49
  108.0217 C6H4O2- 1 108.0217 0.24
  109.0295 C6H5O2- 1 109.0295 -0.29
  111.0087 C5H3O3- 1 111.0088 -0.61
  121.0296 C7H5O2- 1 121.0295 0.52
  122.0373 C7H6O2- 1 122.0373 0.05
  123.0451 C7H7O2- 1 123.0452 -0.17
  124.0165 C6H4O3- 1 124.0166 -0.5
  125.0244 C6H5O3- 1 125.0244 0.14
  135.0452 C8H7O2- 1 135.0452 0.15
  136.0165 C7H4O3- 1 136.0166 -0.44
  137.0244 C7H5O3- 1 137.0244 -0.19
  149.0606 C9H9O2- 1 149.0608 -1.03
  151.003 C7H3O4- 1 151.0037 -4.41
  151.0763 C9H11O2- 1 151.0765 -0.78
  153.0193 C7H5O4- 1 153.0193 -0.02
  154.0272 C7H6O4- 1 154.0272 0.09
  173.1181 C9H17O3- 1 173.1183 -1.24
  175.0767 C11H11O2- 1 175.0765 1.54
  177.0921 C11H13O2- 1 177.0921 -0.25
  191.1078 C12H15O2- 1 191.1078 0.4
  243.0997 C15H15O3- 1 243.1027 -12.14
  245.1546 C16H21O2- 1 245.1547 -0.48
  273.1497 C17H21O3- 1 273.1496 0.43
  301.1445 C18H21O4- 1 301.1445 -0.17
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  81.0345 4179 1
  83.0503 15701.3 6
  93.0346 12476.7 5
  95.0502 7534 3
  107.014 3440.9 1
  108.0217 523257.8 214
  109.0295 541701.8 222
  111.0087 9483.1 3
  121.0296 34258.5 14
  122.0373 2109646 866
  123.0451 413497.7 169
  124.0165 248932.1 102
  125.0244 10840.5 4
  135.0452 68717 28
  136.0165 70051.8 28
  137.0244 484682.8 199
  149.0606 60230.8 24
  151.003 3869.8 1
  151.0763 21657.5 8
  153.0193 45077.1 18
  154.0272 648685.2 266
  173.1181 7964.5 3
  175.0767 4187.3 1
  177.0921 75587 31
  191.1078 18804.5 7
  243.0997 3071.8 1
  245.1546 17018.2 6
  273.1497 213723 87
  301.1445 2432426.5 999
//