ACCESSION: MSBNK-LCSB-LU020704
RECORD_TITLE: 4-Methylumbelliferone; 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 207
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7307
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7303
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Methylumbelliferone
CH$NAME: 7-hydroxy-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.0473
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(O)=C2
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 90-33-5
CH$LINK: CHEBI 17224
CH$LINK: KEGG D00170
CH$LINK: PUBCHEM CID:5280567
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444190

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 14.061 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 177.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3360843.65625
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$SPLASH: splash10-05di-3900000000-e68576ccf8e8eba86b6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.33
  53.0386 C4H5+ 1 53.0386 0.08
  55.0179 C3H3O+ 1 55.0178 0.27
  65.0385 C5H5+ 1 65.0386 -0.99
  68.9971 C3HO2+ 1 68.9971 -0.3
  77.0385 C6H5+ 1 77.0386 -1.05
  79.0542 C6H7+ 1 79.0542 0.01
  81.0699 C6H9+ 1 81.0699 0.33
  91.0542 C7H7+ 1 91.0542 0.07
  93.0699 C7H9+ 1 93.0699 0.52
  95.0492 C6H7O+ 1 95.0491 0.16
  103.0542 C8H7+ 1 103.0542 0.13
  105.0699 C8H9+ 1 105.0699 0.21
  107.0492 C7H7O+ 1 107.0491 0.09
  109.0649 C7H9O+ 1 109.0648 0.73
  115.0543 C9H7+ 1 115.0542 0.31
  121.0648 C8H9O+ 1 121.0648 0.17
  131.0493 C9H7O+ 1 131.0491 0.86
  132.0571 C9H8O+ 1 132.057 0.99
  133.0648 C9H9O+ 1 133.0648 0.21
  134.0362 C8H6O2+ 1 134.0362 -0.05
  135.044 C8H7O2+ 1 135.0441 -0.25
  137.0234 C7H5O3+ 1 137.0233 0.31
  149.0598 C9H9O2+ 1 149.0597 0.36
  177.0546 C10H9O3+ 1 177.0546 0.16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.023 2970.7 3
  53.0386 19417 23
  55.0179 60900.2 73
  65.0385 3814.1 4
  68.9971 121856.1 147
  77.0385 8732.1 10
  79.0542 220893.9 266
  81.0699 84810.9 102
  91.0542 125733.4 151
  93.0699 178520.5 215
  95.0492 68464.6 82
  103.0542 268814.3 324
  105.0699 564252.1 681
  107.0492 32208.5 38
  109.0649 3050.7 3
  115.0543 70298.5 84
  121.0648 587364.9 709
  131.0493 37367.7 45
  132.0571 9874.2 11
  133.0648 49204.6 59
  134.0362 5475.1 6
  135.044 5585.9 6
  137.0234 4587.3 5
  149.0598 47242.2 57
  177.0546 826649.6 999
//