ACCESSION: MSBNK-LCSB-LU096705
RECORD_TITLE: 4-Methylumbelliferone; LC-ESI-QFT; MS2; CE: 75; 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 7324
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7320
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3184682.09375
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$SPLASH: splash10-0ki6-8900000000-37164c00448ea7e55d1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 0.99
  51.0229 C4H3+ 1 51.0229 -1.02
  53.0386 C4H5+ 1 53.0386 0.74
  55.0179 C3H3O+ 1 55.0178 0.32
  65.0384 C5H5+ 1 65.0386 -2.35
  68.997 C3HO2+ 1 68.9971 -0.83
  77.0385 C6H5+ 1 77.0386 -1.18
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0334 C5H5O+ 1 81.0335 -0.97
  81.0699 C6H9+ 1 81.0699 -0.04
  89.0384 C7H5+ 1 89.0386 -2.34
  91.0542 C7H7+ 1 91.0542 0.03
  93.0699 C7H9+ 1 93.0699 0.25
  94.0413 C6H6O+ 1 94.0413 -0.28
  95.0491 C6H7O+ 1 95.0491 -0.01
  102.0465 C8H6+ 1 102.0464 0.82
  103.0542 C8H7+ 1 103.0542 -0.04
  104.062 C8H8+ 1 104.0621 -0.36
  105.0699 C8H9+ 1 105.0699 -0.03
  106.0411 C7H6O+ 1 106.0413 -1.78
  107.0491 C7H7O+ 1 107.0491 -0.23
  109.0649 C7H9O+ 1 109.0648 0.62
  115.0542 C9H7+ 1 115.0542 -0.2
  116.0621 C9H8+ 1 116.0621 0.82
  118.0413 C8H6O+ 1 118.0413 -0.28
  119.0495 C8H7O+ 1 119.0491 2.83
  121.0648 C8H9O+ 1 121.0648 -0.11
  131.0491 C9H7O+ 1 131.0491 -0.51
  132.0569 C9H8O+ 1 132.057 -0.37
  133.0648 C9H9O+ 1 133.0648 -0.24
  134.0361 C8H6O2+ 1 134.0362 -1.06
  135.0441 C8H7O2+ 1 135.0441 -0.02
  137.0233 C7H5O3+ 1 137.0233 -0.03
  147.0436 C9H7O2+ 1 147.0441 -3.01
  149.0596 C9H9O2+ 1 149.0597 -0.47
  177.0546 C10H9O3+ 1 177.0546 0.11
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50.0152 2697 4
  51.0229 3692.4 6
  53.0386 85195.3 140
  55.0179 66203.6 109
  65.0384 9767.2 16
  68.997 264527.1 437
  77.0385 22525 37
  79.0542 322817.8 534
  81.0334 11612.4 19
  81.0699 105689.7 174
  89.0384 2019.6 3
  91.0542 327910.8 542
  93.0699 325884.8 539
  94.0413 9327.3 15
  95.0491 264076.8 436
  102.0465 8813.6 14
  103.0542 603831.4 999
  104.062 2427.6 4
  105.0699 374751.6 620
  106.0411 3063.6 5
  107.0491 54315.9 89
  109.0649 5008.3 8
  115.0542 79452.5 131
  116.0621 3973.3 6
  118.0413 4215.5 6
  119.0495 2593.8 4
  121.0648 551041.5 911
  131.0491 37171.6 61
  132.0569 15623 25
  133.0648 19976.7 33
  134.0361 13008.8 21
  135.0441 4293.8 7
  137.0233 7037.8 11
  147.0436 2774.2 4
  149.0596 19464.9 32
  177.0546 214152.9 354
//