ACCESSION: MSBNK-LCSB-LU096706
RECORD_TITLE: 4-Methylumbelliferone; 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 967
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7326
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7323
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.071 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 3030356
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$SPLASH: splash10-0udm-9500000000-a13445ca85d4133a58ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.52
  51.0229 C4H3+ 1 51.0229 -0.5
  53.0386 C4H5+ 1 53.0386 1.1
  55.0179 C3H3O+ 1 55.0178 0.73
  65.0386 C5H5+ 1 65.0386 -0.35
  67.0179 C4H3O+ 1 67.0178 1.27
  68.9971 C3HO2+ 1 68.9971 -0.5
  77.0385 C6H5+ 1 77.0386 -0.68
  79.0542 C6H7+ 1 79.0542 -0.11
  81.0335 C5H5O+ 1 81.0335 -0.31
  81.0699 C6H9+ 1 81.0699 0.24
  89.0386 C7H5+ 1 89.0386 0.66
  91.0543 C7H7+ 1 91.0542 0.45
  93.0699 C7H9+ 1 93.0699 0.58
  94.0414 C6H6O+ 1 94.0413 1.34
  95.0492 C6H7O+ 1 95.0491 0.31
  102.0464 C8H6+ 1 102.0464 0.45
  103.0543 C8H7+ 1 103.0542 0.33
  104.062 C8H8+ 1 104.0621 -0.21
  105.0699 C8H9+ 1 105.0699 0.41
  106.0414 C7H6O+ 1 106.0413 0.59
  107.0492 C7H7O+ 1 107.0491 0.13
  109.0647 C7H9O+ 1 109.0648 -0.85
  115.0543 C9H7+ 1 115.0542 0.39
  118.0415 C8H6O+ 1 118.0413 1.46
  119.0486 C8H7O+ 1 119.0491 -4.35
  121.0648 C8H9O+ 1 121.0648 0.2
  131.0493 C9H7O+ 1 131.0491 1
  132.057 C9H8O+ 1 132.057 0.2
  134.0362 C8H6O2+ 1 134.0362 0.08
  135.0441 C8H7O2+ 1 135.0441 0.55
  137.0234 C7H5O3+ 1 137.0233 0.64
  147.0442 C9H7O2+ 1 147.0441 0.83
  149.0597 C9H9O2+ 1 149.0597 -0.37
  177.0547 C10H9O3+ 1 177.0546 0.63
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.0152 6138 10
  51.0229 9298.7 16
  53.0386 135648.9 234
  55.0179 54485.1 94
  65.0386 25087.8 43
  67.0179 1871.4 3
  68.9971 263679.5 455
  77.0385 59735.9 103
  79.0542 239309.2 413
  81.0335 19281 33
  81.0699 62891.6 108
  89.0386 7293.2 12
  91.0543 393815.3 680
  93.0699 201419.7 348
  94.0414 18108.3 31
  95.0492 434104.8 750
  102.0464 18039.4 31
  103.0543 578108.5 999
  104.062 5069 8
  105.0699 99692.5 172
  106.0414 5013.3 8
  107.0492 39202.3 67
  109.0647 4713 8
  115.0543 56278.3 97
  118.0415 3291.3 5
  119.0486 1982.7 3
  121.0648 227887.8 393
  131.0493 30803.3 53
  132.057 11331.5 19
  134.0362 18116.9 31
  135.0441 2801.9 4
  137.0234 2980.2 5
  147.0442 2622.2 4
  149.0597 4246.3 7
  177.0547 27705.8 47
//