ACCESSION: MSBNK-LCSB-LU107704
RECORD_TITLE: 5,7-Dimethoxy-2H-chromen-2-one; 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 1077
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8375
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8374
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 5,7-Dimethoxy-2H-chromen-2-one
CH$NAME: 5,7-dimethoxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H10O4
CH$EXACT_MASS: 206.0579
CH$SMILES: COC1=CC2=C(C=CC(=O)O2)C(OC)=C1
CH$IUPAC: InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
CH$LINK: CAS
487-06-9
CH$LINK: CHEBI
113528
CH$LINK: PUBCHEM
CID:2775
CH$LINK: INCHIKEY
NXJCRELRQHZBQA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2673
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 15.959 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 207.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12659756.125
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: splash10-08fu-1910000000-28b0e0470c38244ee5e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.2
53.0386 C4H5+ 1 53.0386 -0.11
55.0178 C3H3O+ 1 55.0178 -0.78
63.0229 C5H3+ 1 63.0229 -0.89
65.0385 C5H5+ 1 65.0386 -1.01
66.0463 C5H6+ 1 66.0464 -1.06
67.0542 C5H7+ 1 67.0542 -0.99
68.997 C3HO2+ 1 68.9971 -2.04
77.0384 C6H5+ 1 77.0386 -2.17
78.0463 C6H6+ 1 78.0464 -1.1
79.0542 C6H7+ 1 79.0542 -0.66
80.062 C6H8+ 1 80.0621 -0.1
81.0334 C5H5O+ 1 81.0335 -0.71
81.0698 C6H9+ 1 81.0699 -0.91
82.0048 C4H2O2+ 1 82.0049 -1.36
82.0413 C5H6O+ 1 82.0413 -0.54
83.0126 C4H3O2+ 1 83.0128 -2.12
85.0284 C4H5O2+ 1 85.0284 -0.38
89.0386 C7H5+ 1 89.0386 0.47
90.0463 C7H6+ 1 90.0464 -0.87
91.0542 C7H7+ 1 91.0542 -0.34
92.0255 C6H4O+ 1 92.0257 -2.3
92.0621 C7H8+ 1 92.0621 0.26
93.0336 C6H5O+ 1 93.0335 0.95
93.0698 C7H9+ 1 93.0699 -0.29
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.7
97.0285 C5H5O2+ 1 97.0284 1.27
102.0463 C8H6+ 1 102.0464 -1.13
103.0542 C8H7+ 1 103.0542 -0.49
104.062 C8H8+ 1 104.0621 -0.59
105.0335 C7H5O+ 1 105.0335 -0.39
105.0698 C8H9+ 1 105.0699 -0.4
106.0412 C7H6O+ 1 106.0413 -1.06
107.0491 C7H7O+ 1 107.0491 -0.8
108.0208 C6H4O2+ 1 108.0206 1.94
108.0569 C7H8O+ 1 108.057 -0.75
109.0284 C6H5O2+ 1 109.0284 -0.14
109.0647 C7H9O+ 1 109.0648 -0.71
110.0362 C6H6O2+ 1 110.0362 0.17
111.044 C6H7O2+ 1 111.0441 -0.21
115.0542 C9H7+ 1 115.0542 -0.49
118.0413 C8H6O+ 1 118.0413 -0.43
119.0491 C8H7O+ 1 119.0491 -0.07
120.057 C8H8O+ 1 120.057 0.03
121.0647 C8H9O+ 1 121.0648 -0.51
122.0362 C7H6O2+ 1 122.0362 -0.52
123.0439 C7H7O2+ 1 123.0441 -0.98
123.0804 C8H11O+ 1 123.0804 -0.68
124.052 C7H8O2+ 1 124.0519 0.72
125.0597 C7H9O2+ 1 125.0597 -0.3
130.0417 C9H6O+ 1 130.0413 2.98
131.0493 C9H7O+ 1 131.0491 0.89
132.0207 C8H4O2+ 1 132.0206 0.97
132.057 C9H8O+ 1 132.057 -0.02
133.0284 C8H5O2+ 1 133.0284 -0.39
133.0647 C9H9O+ 1 133.0648 -0.57
134.0362 C8H6O2+ 1 134.0362 -0.6
135.044 C8H7O2+ 1 135.0441 -0.34
135.0805 C9H11O+ 1 135.0804 0.27
136.0519 C8H8O2+ 1 136.0519 0.13
137.0233 C7H5O3+ 1 137.0233 -0.23
137.0596 C8H9O2+ 1 137.0597 -0.52
138.0312 C7H6O3+ 1 138.0311 0.12
138.0673 C8H10O2+ 1 138.0675 -1.38
139.0753 C8H11O2+ 1 139.0754 -0.47
145.0283 C9H5O2+ 1 145.0284 -0.78
146.0361 C9H6O2+ 1 146.0362 -0.86
147.044 C9H7O2+ 1 147.0441 -0.42
148.0518 C9H8O2+ 1 148.0519 -0.4
149.0233 C8H5O3+ 1 149.0233 -0.22
149.0597 C9H9O2+ 1 149.0597 -0.17
151.0753 C9H11O2+ 1 151.0754 -0.44
152.047 C8H8O3+ 1 152.0468 1.55
153.0545 C8H9O3+ 1 153.0546 -0.84
161.0598 C10H9O2+ 1 161.0597 0.52
162.0312 C9H6O3+ 1 162.0311 0.21
163.039 C9H7O3+ 1 163.039 -0.05
163.0752 C10H11O2+ 1 163.0754 -0.76
164.0467 C9H8O3+ 1 164.0468 -0.87
165.0546 C9H9O3+ 1 165.0546 -0.29
173.0233 C10H5O3+ 1 173.0233 0.11
174.031 C10H6O3+ 1 174.0311 -0.66
175.0389 C10H7O3+ 1 175.039 -0.38
177.0545 C10H9O3+ 1 177.0546 -0.68
179.0702 C10H11O3+ 1 179.0703 -0.64
191.0339 C10H7O4+ 1 191.0339 -0.17
192.0416 C10H8O4+ 1 192.0417 -0.7
207.0651 C11H11O4+ 1 207.0652 -0.51
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
51.023 3856.1 1
53.0386 58819 24
55.0178 48454.3 20
63.0229 4404.4 1
65.0385 30577.5 12
66.0463 31563.7 13
67.0542 17585.6 7
68.997 21166.9 8
77.0384 18786.4 7
78.0463 43066.9 17
79.0542 188391.6 78
80.062 10811.7 4
81.0334 58847.8 24
81.0698 5100.1 2
82.0048 4896.7 2
82.0413 4858.7 2
83.0126 13206.1 5
85.0284 38903 16
89.0386 12670.2 5
90.0463 35167.4 14
91.0542 764630.3 316
92.0255 5776 2
92.0621 26129.8 10
93.0336 6982.5 2
93.0698 65393 27
94.0413 18688.6 7
95.0491 162550.7 67
97.0285 3071 1
102.0463 12443.3 5
103.0542 310157.2 128
104.062 9381.5 3
105.0335 48562.3 20
105.0698 113492.2 47
106.0412 55535.3 23
107.0491 44868 18
108.0208 4851 2
108.0569 91696.9 38
109.0284 5795.5 2
109.0647 31786.5 13
110.0362 11826.8 4
111.044 8678.7 3
115.0542 11602 4
118.0413 270723.7 112
119.0491 206489.4 85
120.057 143407.7 59
121.0647 1685822.1 698
122.0362 7686.5 3
123.0439 10724.6 4
123.0804 139158.2 57
124.052 6583.5 2
125.0597 12631.6 5
130.0417 4174 1
131.0493 19225.9 7
132.0207 3681.1 1
132.057 46252.8 19
133.0284 125245.8 51
133.0647 238157.1 98
134.0362 45027.2 18
135.044 115356.2 47
135.0805 24010 9
136.0519 114931.6 47
137.0233 15317.9 6
137.0596 32934.7 13
138.0312 4116.1 1
138.0673 5929.7 2
139.0753 368129.2 152
145.0283 12532.4 5
146.0361 41864.5 17
147.044 82645.3 34
148.0518 799007.8 331
149.0233 451315.3 187
149.0597 54996.5 22
151.0753 1310116.4 543
152.047 6500 2
153.0545 52710 21
161.0598 12737.6 5
162.0312 151742.5 62
163.039 881440.1 365
163.0752 842834.1 349
164.0467 2174794.5 901
165.0546 5325.8 2
173.0233 3829.2 1
174.031 3548.8 1
175.0389 35953.6 14
177.0545 9405.1 3
179.0702 146613.4 60
191.0339 176694.9 73
192.0416 2410261.2 999
207.0651 1950593.1 808
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