ACCESSION: MSBNK-LCSB-LU096704
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 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 7332
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7328
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$CHROMATOGRAPHY: RETENTION_TIME 14.071 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3237623.75
MS$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$SPLASH: splash10-05di-3900000000-4378ba9bbe03dd9b0248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.47
53.0386 C4H5+ 1 53.0386 0.88
55.0179 C3H3O+ 1 55.0178 0.8
67.0177 C4H3O+ 1 67.0178 -2.82
68.9971 C3HO2+ 1 68.9971 -0.61
77.0384 C6H5+ 1 77.0386 -2.66
79.0542 C6H7+ 1 79.0542 -0.2
81.0699 C6H9+ 1 81.0699 0.24
91.0543 C7H7+ 1 91.0542 0.45
93.0699 C7H9+ 1 93.0699 0.58
94.0416 C6H6O+ 1 94.0413 2.56
95.0492 C6H7O+ 1 95.0491 0.31
102.0463 C8H6+ 1 102.0464 -0.6
103.0543 C8H7+ 1 103.0542 0.26
105.0699 C8H9+ 1 105.0699 0.41
107.0492 C7H7O+ 1 107.0491 0.63
109.0648 C7H9O+ 1 109.0648 0.2
115.0542 C9H7+ 1 115.0542 -0.07
116.062 C9H8+ 1 116.0621 -0.3
118.0413 C8H6O+ 1 118.0413 -0.03
121.0648 C8H9O+ 1 121.0648 0.2
131.0493 C9H7O+ 1 131.0491 0.88
132.057 C9H8O+ 1 132.057 0.55
133.0648 C9H9O+ 1 133.0648 0.11
134.0365 C8H6O2+ 1 134.0362 2.35
135.0441 C8H7O2+ 1 135.0441 -0.02
137.0234 C7H5O3+ 1 137.0233 0.53
149.0598 C9H9O2+ 1 149.0597 0.55
177.0547 C10H9O3+ 1 177.0546 0.29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
51.023 2896.6 3
53.0386 23462.3 26
55.0179 62360.1 69
67.0177 2305.1 2
68.9971 125051.7 139
77.0384 9389.3 10
79.0542 221764.1 247
81.0699 84035 93
91.0543 115062.8 128
93.0699 184245.2 205
94.0416 2923.9 3
95.0492 70308.8 78
102.0463 1813.6 2
103.0543 271680.6 302
105.0699 598475.4 666
107.0492 36327.2 40
109.0648 2905.1 3
115.0542 72126.8 80
116.062 2548.7 2
118.0413 2356 2
121.0648 634070.4 706
131.0493 38718.7 43
132.057 12659.7 14
133.0648 60458.8 67
134.0365 3733 4
135.0441 5484.5 6
137.0234 4786.8 5
149.0598 50515.8 56
177.0547 896870.8 999
//
