ACCESSION: MSBNK-LCSB-LU020706
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 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 7291
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7286
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 14.061 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 3849726.875
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$SPLASH: splash10-0udm-9500000000-21259288a7f86b50c81e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.04
  51.0229 C4H3+ 1 51.0229 0.2
  53.0386 C4H5+ 1 53.0386 0.51
  55.0179 C3H3O+ 1 55.0178 0.55
  65.0386 C5H5+ 1 65.0386 -0.29
  67.0542 C5H7+ 1 67.0542 -0.6
  68.9971 C3HO2+ 1 68.9971 -0.3
  77.0385 C6H5+ 1 77.0386 -0.75
  78.0464 C6H6+ 1 78.0464 0.24
  79.0542 C6H7+ 1 79.0542 0.1
  81.0335 C5H5O+ 1 81.0335 0.53
  81.0699 C6H9+ 1 81.0699 0.24
  91.0543 C7H7+ 1 91.0542 0.32
  93.0699 C7H9+ 1 93.0699 0.6
  94.0414 C6H6O+ 1 94.0413 1.03
  95.0492 C6H7O+ 1 95.0491 0.24
  102.0464 C8H6+ 1 102.0464 0.46
  103.0542 C8H7+ 1 103.0542 0.2
  105.0699 C8H9+ 1 105.0699 0.28
  106.0415 C7H6O+ 1 106.0413 1.77
  107.0492 C7H7O+ 1 107.0491 0.09
  109.065 C7H9O+ 1 109.0648 1.78
  115.0543 C9H7+ 1 115.0542 0.5
  116.0622 C9H8+ 1 116.0621 1.13
  121.0648 C8H9O+ 1 121.0648 0.17
  131.0491 C9H7O+ 1 131.0491 -0.19
  132.0569 C9H8O+ 1 132.057 -0.51
  133.0646 C9H9O+ 1 133.0648 -1.4
  134.0362 C8H6O2+ 1 134.0362 -0.16
  149.0598 C9H9O2+ 1 149.0597 0.46
  177.0547 C10H9O3+ 1 177.0546 0.42
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0152 7050.5 13
  51.0229 12906.5 23
  53.0386 126495.1 234
  55.0179 55222.8 102
  65.0386 23168.1 42
  67.0542 2032.1 3
  68.9971 250788.2 464
  77.0385 52761.9 97
  78.0464 15703.1 29
  79.0542 215203.1 398
  81.0335 14738.2 27
  81.0699 54335.4 100
  91.0543 371066.2 687
  93.0699 179856.9 333
  94.0414 17985.5 33
  95.0492 384430 712
  102.0464 16622.7 30
  103.0542 539281.1 999
  105.0699 93962.6 174
  106.0415 4095.4 7
  107.0492 30932.2 57
  109.065 2722.4 5
  115.0543 50946.8 94
  116.0622 2700.6 5
  121.0648 207072.9 383
  131.0491 26711.1 49
  132.0569 10733.3 19
  133.0646 1982.8 3
  134.0362 18858 34
  149.0598 2703.4 5
  177.0547 31231.5 57
//