ACCESSION: MSBNK-LCSB-LU107705
RECORD_TITLE: 5,7-Dimethoxy-2H-chromen-2-one; 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 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 8344
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8342
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 11975594.5
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: splash10-03kd-2900000000-ab3f8c8947eb70c6b900
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.93
52.0307 C4H4+ 1 52.0308 -0.12
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.46
55.0178 C3H3O+ 1 55.0178 0.13
57.0335 C3H5O+ 1 57.0335 0.22
63.0229 C5H3+ 1 63.0229 0.14
65.0385 C5H5+ 1 65.0386 -0.54
66.0464 C5H6+ 1 66.0464 -0.48
67.0179 C4H3O+ 1 67.0178 0.16
67.0541 C5H7+ 1 67.0542 -1.44
68.0256 C4H4O+ 1 68.0257 -0.34
68.997 C3HO2+ 1 68.9971 -1.04
69.0335 C4H5O+ 1 69.0335 0.5
71.0129 C3H3O2+ 1 71.0128 1.93
77.0385 C6H5+ 1 77.0386 -1.08
78.0464 C6H6+ 1 78.0464 -0.12
79.0542 C6H7+ 1 79.0542 -0.28
80.0621 C6H8+ 1 80.0621 0.76
81.0335 C5H5O+ 1 81.0335 -0.05
81.0699 C6H9+ 1 81.0699 0.13
82.0049 C4H2O2+ 1 82.0049 -0.71
82.0413 C5H6O+ 1 82.0413 0.02
83.0128 C4H3O2+ 1 83.0128 0.91
85.0284 C4H5O2+ 1 85.0284 0.34
89.0385 C7H5+ 1 89.0386 -0.99
90.0464 C7H6+ 1 90.0464 0.48
91.0542 C7H7+ 1 91.0542 0.16
92.0257 C6H4O+ 1 92.0257 0.11
92.062 C7H8+ 1 92.0621 -0.56
93.0335 C6H5O+ 1 93.0335 0.54
93.0699 C7H9+ 1 93.0699 0.2
94.0413 C6H6O+ 1 94.0413 -0.01
95.0492 C6H7O+ 1 95.0491 0.18
96.057 C6H8O+ 1 96.057 0.84
102.0464 C8H6+ 1 102.0464 0.37
103.0542 C8H7+ 1 103.0542 0.03
104.0621 C8H8+ 1 104.0621 0.22
105.0336 C7H5O+ 1 105.0335 0.77
105.0699 C8H9+ 1 105.0699 0.26
106.0413 C7H6O+ 1 106.0413 0.3
107.0492 C7H7O+ 1 107.0491 0.13
108.0207 C6H4O2+ 1 108.0206 0.88
108.057 C7H8O+ 1 108.057 0.09
109.0285 C6H5O2+ 1 109.0284 1.26
109.0648 C7H9O+ 1 109.0648 -0.15
110.0363 C6H6O2+ 1 110.0362 0.24
111.0441 C6H7O2+ 1 111.0441 0.76
115.0544 C9H7+ 1 115.0542 1.37
117.0335 C8H5O+ 1 117.0335 0.12
118.0413 C8H6O+ 1 118.0413 0.09
119.0492 C8H7O+ 1 119.0491 0.38
120.057 C8H8O+ 1 120.057 0.34
121.0285 C7H5O2+ 1 121.0284 0.63
121.0648 C8H9O+ 1 121.0648 -0.13
122.0362 C7H6O2+ 1 122.0362 -0.59
123.0442 C7H7O2+ 1 123.0441 1.06
123.0804 C8H11O+ 1 123.0804 -0.37
124.0518 C7H8O2+ 1 124.0519 -0.7
125.0597 C7H9O2+ 1 125.0597 0.25
129.0334 C9H5O+ 1 129.0335 -1.04
130.0412 C9H6O+ 1 130.0413 -1.01
131.0127 C8H3O2+ 1 131.0128 -0.45
131.0492 C9H7O+ 1 131.0491 0.54
132.0205 C8H4O2+ 1 132.0206 -0.77
132.0571 C9H8O+ 1 132.057 0.79
133.0284 C8H5O2+ 1 133.0284 -0.05
133.0648 C9H9O+ 1 133.0648 0
134.0362 C8H6O2+ 1 134.0362 0.09
135.044 C8H7O2+ 1 135.0441 -0.12
136.0519 C8H8O2+ 1 136.0519 0.02
137.0234 C7H5O3+ 1 137.0233 0.77
137.0597 C8H9O2+ 1 137.0597 -0.4
138.0311 C7H6O3+ 1 138.0311 0.01
139.0754 C8H11O2+ 1 139.0754 0.08
145.0285 C9H5O2+ 1 145.0284 0.7
146.0363 C9H6O2+ 1 146.0362 0.29
147.0441 C9H7O2+ 1 147.0441 0.2
148.0519 C9H8O2+ 1 148.0519 0.12
149.0234 C8H5O3+ 1 149.0233 0.29
151.0754 C9H11O2+ 1 151.0754 0.07
152.0469 C8H8O3+ 1 152.0468 0.74
153.0547 C8H9O3+ 1 153.0546 0.26
155.0339 C7H7O4+ 1 155.0339 -0.14
161.0601 C10H9O2+ 1 161.0597 2.22
162.0312 C9H6O3+ 1 162.0311 0.49
163.039 C9H7O3+ 1 163.039 0.23
163.0754 C10H11O2+ 1 163.0754 0.17
164.0467 C9H8O3+ 1 164.0468 -0.31
165.0549 C9H9O3+ 1 165.0546 1.65
173.0232 C10H5O3+ 1 173.0233 -0.42
174.0311 C10H6O3+ 1 174.0311 -0.05
175.0389 C10H7O3+ 1 175.039 -0.47
177.0184 C9H5O4+ 1 177.0182 1
177.0546 C10H9O3+ 1 177.0546 -0.25
179.0702 C10H11O3+ 1 179.0703 -0.3
191.0339 C10H7O4+ 1 191.0339 0.15
192.0417 C10H8O4+ 1 192.0417 -0.07
207.0652 C11H11O4+ 1 207.0652 -0.14
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
51.023 5020.1 3
52.0307 3198.6 1
53.0022 7702.9 4
53.0386 153295.5 92
55.0178 82798.4 50
57.0335 4034 2
63.0229 4324 2
65.0385 157437 95
66.0464 64379.3 38
67.0179 3591.3 2
67.0541 36598.8 22
68.0256 9253.8 5
68.997 49841.4 30
69.0335 3496.1 2
71.0129 4573 2
77.0385 61653 37
78.0464 251945.4 152
79.0542 279321.2 168
80.0621 30692.7 18
81.0335 74388.5 44
81.0699 5403.3 3
82.0049 10113.9 6
82.0413 17683.8 10
83.0128 4623.9 2
85.0284 23278.9 14
89.0385 52776 31
90.0464 121496 73
91.0542 1601648.5 967
92.0257 21393.7 12
92.062 31359 18
93.0335 29806.9 18
93.0699 60496.2 36
94.0413 42953.3 25
95.0492 386625.2 233
96.057 5690.5 3
102.0464 20146.4 12
103.0542 273498.1 165
104.0621 7252.3 4
105.0336 87311 52
105.0699 56011.1 33
106.0413 195568.3 118
107.0492 179774.2 108
108.0207 16077.5 9
108.057 135645.3 81
109.0285 13671.1 8
109.0648 40618.4 24
110.0363 21678.2 13
111.0441 6951.4 4
115.0544 10762.1 6
117.0335 16640 10
118.0413 282399.3 170
119.0492 213832.5 129
120.057 132049.7 79
121.0285 157366.5 95
121.0648 1504851.8 908
122.0362 11032.4 6
123.0442 19091.2 11
123.0804 70336.6 42
124.0518 5753.8 3
125.0597 12409.9 7
129.0334 5405.8 3
130.0412 3876.3 2
131.0127 4232.8 2
131.0492 13177.3 7
132.0205 5716.9 3
132.0571 27605.4 16
133.0284 192707.6 116
133.0648 119872.8 72
134.0362 167839.7 101
135.044 377734.3 228
136.0519 114897.8 69
137.0234 19266 11
137.0597 13918.2 8
138.0311 9319.9 5
139.0754 146783.9 88
145.0285 31376.8 18
146.0363 168059.3 101
147.0441 101042.5 61
148.0519 377621.6 228
149.0234 1479192 893
151.0754 383674.1 231
152.0469 5474.4 3
153.0547 18345.8 11
155.0339 5548.7 3
161.0601 4180.9 2
162.0312 242497.4 146
163.039 1167522.4 705
163.0754 162877.4 98
164.0467 1654266.9 999
165.0549 4700.6 2
173.0232 5363 3
174.0311 4800.9 2
175.0389 27152.6 16
177.0184 6086.6 3
177.0546 9449.5 5
179.0702 24843.6 15
191.0339 283209.3 171
192.0417 887889.6 536
207.0652 185084.3 111
//
