ACCESSION: MSBNK-LCSB-LU020705
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 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 7335
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7331
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$CHROMATOGRAPHY: RETENTION_TIME 14.061 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3487145.25
MS$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$SPLASH: splash10-0ki6-8900000000-8330065e13efed8e737e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.28
51.023 C4H3+ 1 51.0229 1.48
53.0386 C4H5+ 1 53.0386 0.65
55.0178 C3H3O+ 1 55.0178 0.06
65.0385 C5H5+ 1 65.0386 -0.99
67.054 C5H7+ 1 67.0542 -3.33
68.9971 C3HO2+ 1 68.9971 -0.41
77.0385 C6H5+ 1 77.0386 -0.36
78.0464 C6H6+ 1 78.0464 0.14
79.0542 C6H7+ 1 79.0542 -0.19
81.0335 C5H5O+ 1 81.0335 -0.5
81.0699 C6H9+ 1 81.0699 0.14
91.0542 C7H7+ 1 91.0542 0.07
93.0699 C7H9+ 1 93.0699 0.27
94.0414 C6H6O+ 1 94.0413 0.46
95.0491 C6H7O+ 1 95.0491 0
102.0464 C8H6+ 1 102.0464 0.01
103.0542 C8H7+ 1 103.0542 -0.09
105.0699 C8H9+ 1 105.0699 0.06
106.0413 C7H6O+ 1 106.0413 -0.1
107.0491 C7H7O+ 1 107.0491 -0.27
109.0648 C7H9O+ 1 109.0648 -0.04
115.0542 C9H7+ 1 115.0542 0.17
116.0619 C9H8+ 1 116.0621 -1.17
121.0648 C8H9O+ 1 121.0648 -0.02
131.0491 C9H7O+ 1 131.0491 0.04
132.0569 C9H8O+ 1 132.057 -0.16
133.0647 C9H9O+ 1 133.0648 -0.71
134.036 C8H6O2+ 1 134.0362 -1.98
135.0439 C8H7O2+ 1 135.0441 -0.93
137.0234 C7H5O3+ 1 137.0233 0.65
149.0599 C9H9O2+ 1 149.0597 1.38
177.0546 C10H9O3+ 1 177.0546 -0.09
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 3323.1 6
51.023 4112.1 8
53.0386 66112.9 130
55.0178 59797.9 117
65.0385 7981.5 15
67.054 2422.6 4
68.9971 218857.5 431
77.0385 18271.9 36
78.0464 4549.6 8
79.0542 264517.3 521
81.0335 8443.2 16
81.0699 88425.7 174
91.0542 283392.8 558
93.0699 261875.7 516
94.0414 7129.6 14
95.0491 217456.9 428
102.0464 5854 11
103.0542 506942.4 999
105.0699 301529.4 594
106.0413 3640 7
107.0491 36991 72
109.0648 3778 7
115.0542 66046.6 130
116.0619 4009.7 7
121.0648 472875 931
131.0491 34723.8 68
132.0569 13434.8 26
133.0647 17630 34
134.036 13117.5 25
135.0439 6153.4 12
137.0234 3576.1 7
149.0599 20092.4 39
177.0546 180357.4 355
//
