ACCESSION: MSBNK-LCSB-LU107706
RECORD_TITLE: 5,7-Dimethoxy-2H-chromen-2-one; LC-ESI-QFT; MS2; CE: 90; 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 8327
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8325
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12482157.25
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: splash10-01ow-5900000000-d166dfeb935ceabb56d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.13
52.0308 C4H4+ 1 52.0308 1.57
53.0022 C3HO+ 1 53.0022 -0.24
53.0386 C4H5+ 1 53.0386 0.75
55.0179 C3H3O+ 1 55.0178 0.19
57.0336 C3H5O+ 1 57.0335 2.76
63.0229 C5H3+ 1 63.0229 -1.01
65.0386 C5H5+ 1 65.0386 -0.07
66.0464 C5H6+ 1 66.0464 0.1
67.0178 C4H3O+ 1 67.0178 -0.86
67.0542 C5H7+ 1 67.0542 0.04
68.0256 C4H4O+ 1 68.0257 -0.68
68.9971 C3HO2+ 1 68.9971 -0.49
69.0334 C4H5O+ 1 69.0335 -0.61
71.0128 C3H3O2+ 1 71.0128 0.11
77.0386 C6H5+ 1 77.0386 -0.19
78.0464 C6H6+ 1 78.0464 0.17
79.0542 C6H7+ 1 79.0542 0.11
80.0621 C6H8+ 1 80.0621 -0.01
81.0335 C5H5O+ 1 81.0335 0.7
81.0699 C6H9+ 1 81.0699 0.41
82.005 C4H2O2+ 1 82.0049 0.4
82.0414 C5H6O+ 1 82.0413 0.58
83.0128 C4H3O2+ 1 83.0128 0.91
85.0284 C4H5O2+ 1 85.0284 -0.64
89.0386 C7H5+ 1 89.0386 0.12
90.0465 C7H6+ 1 90.0464 0.74
91.0543 C7H7+ 1 91.0542 0.42
92.0257 C6H4O+ 1 92.0257 0.44
92.062 C7H8+ 1 92.0621 -0.07
93.0336 C6H5O+ 1 93.0335 0.87
93.07 C7H9+ 1 93.0699 0.86
94.0414 C6H6O+ 1 94.0413 1.04
95.0492 C6H7O+ 1 95.0491 0.34
96.0572 C6H8O+ 1 96.057 2.35
97.0284 C5H5O2+ 1 97.0284 0.09
102.0465 C8H6+ 1 102.0464 0.59
103.0543 C8H7+ 1 103.0542 0.33
105.0336 C7H5O+ 1 105.0335 0.92
105.0698 C8H9+ 1 105.0699 -1.2
106.0414 C7H6O+ 1 106.0413 0.59
107.0492 C7H7O+ 1 107.0491 0.41
108.0208 C6H4O2+ 1 108.0206 1.8
108.057 C7H8O+ 1 108.057 0.3
109.0286 C6H5O2+ 1 109.0284 1.89
109.0648 C7H9O+ 1 109.0648 0.48
110.0363 C6H6O2+ 1 110.0362 0.45
111.0442 C6H7O2+ 1 111.0441 0.96
115.0542 C9H7+ 1 115.0542 -0.29
117.0335 C8H5O+ 1 117.0335 0.05
118.0414 C8H6O+ 1 118.0413 0.34
119.0492 C8H7O+ 1 119.0491 0.7
120.057 C8H8O+ 1 120.057 0.53
121.0285 C7H5O2+ 1 121.0284 0.7
121.0648 C8H9O+ 1 121.0648 0.12
122.0362 C7H6O2+ 1 122.0362 -0.34
123.0442 C7H7O2+ 1 123.0441 1.06
123.0804 C8H11O+ 1 123.0804 -0.12
124.052 C7H8O2+ 1 124.0519 1.27
125.0597 C7H9O2+ 1 125.0597 0.13
129.0339 C9H5O+ 1 129.0335 2.98
131.0128 C8H3O2+ 1 131.0128 0.14
131.0495 C9H7O+ 1 131.0491 2.98
132.0208 C8H4O2+ 1 132.0206 1.66
132.057 C9H8O+ 1 132.057 0.09
133.0284 C8H5O2+ 1 133.0284 0.29
133.0648 C9H9O+ 1 133.0648 0.23
134.0363 C8H6O2+ 1 134.0362 0.2
135.0441 C8H7O2+ 1 135.0441 0.11
136.052 C8H8O2+ 1 136.0519 0.69
137.0233 C7H5O3+ 1 137.0233 0.1
138.0311 C7H6O3+ 1 138.0311 -0.21
139.0755 C8H11O2+ 1 139.0754 0.85
145.0285 C9H5O2+ 1 145.0284 0.38
146.0363 C9H6O2+ 1 146.0362 0.6
147.0441 C9H7O2+ 1 147.0441 0.31
148.0519 C9H8O2+ 1 148.0519 0.22
149.0234 C8H5O3+ 1 149.0233 0.5
151.0754 C9H11O2+ 1 151.0754 -0.03
153.0546 C8H9O3+ 1 153.0546 -0.24
155.0339 C7H7O4+ 1 155.0339 0.15
162.0312 C9H6O3+ 1 162.0311 0.4
163.039 C9H7O3+ 1 163.039 0.32
164.0468 C9H8O3+ 1 164.0468 -0.04
165.0547 C9H9O3+ 1 165.0546 0.44
173.0232 C10H5O3+ 1 173.0233 -0.68
174.0312 C10H6O3+ 1 174.0311 0.57
175.0392 C10H7O3+ 1 175.039 1.28
177.0181 C9H5O4+ 1 177.0182 -0.72
177.0544 C10H9O3+ 1 177.0546 -1.46
191.0339 C10H7O4+ 1 191.0339 0.31
192.0418 C10H8O4+ 1 192.0417 0.33
207.0652 C11H11O4+ 1 207.0652 0.3
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
51.023 8001.3 3
52.0308 3851.6 1
53.0022 15741.5 7
53.0386 231446.5 108
55.0179 106558.3 50
57.0336 3031.5 1
63.0229 16419 7
65.0386 524479.5 246
66.0464 87016 40
67.0178 9064.7 4
67.0542 41217.4 19
68.0256 13527.2 6
68.9971 96282 45
69.0334 7850 3
71.0128 4358.5 2
77.0386 124993.8 58
78.0464 783072.6 367
79.0542 441847.6 207
80.0621 44455.4 20
81.0335 68092.8 31
81.0699 5956.3 2
82.005 13220.7 6
82.0414 27562.6 12
83.0128 3700.1 1
85.0284 15025.1 7
89.0386 208898.1 98
90.0465 248554.2 116
91.0543 1926666.9 904
92.0257 38680.3 18
92.062 22100.3 10
93.0336 129901 60
93.07 31302.7 14
94.0414 53317.8 25
95.0492 538975.3 252
96.0572 2846.4 1
97.0284 4911.6 2
102.0465 21233.3 9
103.0543 186973.8 87
105.0336 166792.8 78
105.0698 19243.9 9
106.0414 291872.7 136
107.0492 387594.6 181
108.0208 20525.9 9
108.057 128565.8 60
109.0286 17413.7 8
109.0648 23030.5 10
110.0363 26480.7 12
111.0442 12231.4 5
115.0542 4774.2 2
117.0335 34772.9 16
118.0414 230025 107
119.0492 173040.3 81
120.057 66730 31
121.0285 526066.4 246
121.0648 703262 330
122.0362 11721.5 5
123.0442 16701.6 7
123.0804 22681.5 10
124.052 3472.4 1
125.0597 10214.7 4
129.0339 3119.8 1
131.0128 32351.2 15
131.0495 12111.9 5
132.0208 12318.6 5
132.057 10288.4 4
133.0284 185052.3 86
133.0648 44628.8 20
134.0363 212101.8 99
135.0441 509915.1 239
136.052 65437.2 30
137.0233 13810.1 6
138.0311 13738.1 6
139.0755 31293.5 14
145.0285 42368.2 19
146.0363 270473.8 126
147.0441 99736.2 46
148.0519 106754.3 50
149.0234 2128848 999
151.0754 67858.8 31
153.0546 5727.1 2
155.0339 3771.4 1
162.0312 155409.5 72
163.039 705916.7 331
164.0468 701317.4 329
165.0547 5305.1 2
173.0232 9019.9 4
174.0312 3953.7 1
175.0392 13808.5 6
177.0181 7200.1 3
177.0544 5589.6 2
191.0339 173249.7 81
192.0418 167259.9 78
207.0652 10775.8 5
//
