ACCESSION: MSBNK-LCSB-LU020703
RECORD_TITLE: 4-Methylumbelliferone; 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 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 7337
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7335
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 4558404.8125
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$SPLASH: splash10-004i-0900000000-aff7a9d04e89164a611d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.51
  55.0179 C3H3O+ 1 55.0178 0.75
  68.9971 C3HO2+ 1 68.9971 0.03
  77.0385 C6H5+ 1 77.0386 -0.46
  79.0542 C6H7+ 1 79.0542 0.2
  81.0699 C6H9+ 1 81.0699 0.52
  91.0543 C7H7+ 1 91.0542 0.66
  93.0699 C7H9+ 1 93.0699 0.27
  95.0492 C6H7O+ 1 95.0491 0.81
  103.0543 C8H7+ 1 103.0542 0.28
  105.0699 C8H9+ 1 105.0699 0.5
  107.0492 C7H7O+ 1 107.0491 0.52
  109.0651 C7H9O+ 1 109.0648 2.41
  115.0543 C9H7+ 1 115.0542 0.84
  121.0648 C8H9O+ 1 121.0648 0.3
  131.0492 C9H7O+ 1 131.0491 0.16
  132.0571 C9H8O+ 1 132.057 0.65
  133.0648 C9H9O+ 1 133.0648 0.21
  149.0599 C9H9O2+ 1 149.0597 1.08
  177.0547 C10H9O3+ 1 177.0546 0.25
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 3503.3 1
  55.0179 28101.9 12
  68.9971 27103.3 12
  77.0385 2808.4 1
  79.0542 70846.6 31
  81.0699 28605.1 12
  91.0543 21096.4 9
  93.0699 35887 15
  95.0492 7977.2 3
  103.0543 58231.8 25
  105.0699 422050.6 186
  107.0492 11455.8 5
  109.0651 2546.4 1
  115.0543 27360.3 12
  121.0648 258439.4 114
  131.0492 15971.9 7
  132.0571 3445.3 1
  133.0648 75899.6 33
  149.0599 43875.4 19
  177.0547 2255614.5 999
//