ACCESSION: MSBNK-NaToxAq-NA003732
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2344
CH$NAME: Fraxidin
CH$NAME: 8-hydroxy-6,7-dimethoxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H10O5
CH$EXACT_MASS: 222.0528
CH$SMILES: COC1=C(OC)C(O)=C2OC(=O)C=CC2=C1
CH$IUPAC: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3
CH$LINK: CAS
525-21-3
CH$LINK: CHEBI
81120
CH$LINK: KEGG
C17479
CH$LINK: PUBCHEM
CID:3083616
CH$LINK: INCHIKEY
QNFBKOHHLAWWTC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2340791
CH$LINK: COMPTOX
DTXSID70200499
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.626 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-057i-3900000000-6b472d9d6fb6c1be98fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.32
66.0464 C5H6+ 1 66.0464 -0.36
76.0307 C6H4+ 1 76.0308 -0.05
77.0387 C6H5+ 1 77.0386 1.01
78.0464 C6H6+ 1 78.0464 0.27
79.0542 C6H7+ 1 79.0542 -0.54
81.0335 C5H5O+ 1 81.0335 0.43
88.0307 C7H4+ 1 88.0308 -0.06
89.0387 C7H5+ 1 89.0386 0.95
90.0465 C7H6+ 1 90.0464 0.92
92.0256 C6H4O+ 1 92.0257 -0.22
94.0413 C6H6O+ 1 94.0413 0.09
95.0491 C6H7O+ 1 95.0491 -0.48
104.0257 C7H4O+ 1 104.0257 0.35
105.0335 C7H5O+ 1 105.0335 0.28
106.0413 C7H6O+ 1 106.0413 0.14
107.0491 C7H7O+ 1 107.0491 -0.28
108.0207 C6H4O2+ 1 108.0206 0.66
109.0282 C6H5O2+ 1 109.0284 -1.58
116.0257 C8H4O+ 1 116.0257 0.46
117.0335 C8H5O+ 1 117.0335 0.01
118.0414 C8H6O+ 1 118.0413 0.53
119.0123 C7H3O2+ 1 119.0128 -4.2
120.0205 C7H4O2+ 1 120.0206 -0.53
121.0287 C7H5O2+ 1 121.0284 2.13
122.0362 C7H6O2+ 1 122.0362 -0.12
123.0441 C7H7O2+ 1 123.0441 0.01
132.0206 C8H4O2+ 1 132.0206 -0.02
133.0284 C8H5O2+ 1 133.0284 0.22
134.0362 C8H6O2+ 1 134.0362 -0.01
135.0441 C8H7O2+ 1 135.0441 -0.01
137.0234 C7H5O3+ 1 137.0233 0.61
144.0205 C9H4O2+ 1 144.0206 -0.48
145.0289 C9H5O2+ 1 145.0284 3.4
149.0236 C8H5O3+ 1 149.0233 1.6
150.0312 C8H6O3+ 1 150.0311 0.05
151.0391 C8H7O3+ 1 151.039 0.95
152.0466 C8H8O3+ 1 152.0468 -0.97
160.0155 C9H4O3+ 1 160.0155 -0.03
161.0233 C9H5O3+ 1 161.0233 0.06
162.0312 C9H6O3+ 1 162.0311 0.34
163.0389 C9H7O3+ 1 163.039 -0.13
165.0183 C8H5O4+ 1 165.0182 0.65
178.0262 C9H6O4+ 1 178.0261 0.8
179.0339 C9H7O4+ 1 179.0339 0.03
190.0267 C10H6O4+ 1 190.0261 3.59
205.0131 C10H5O5+ 1 205.0131 0
207.0287 C10H7O5+ 1 207.0288 -0.31
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
65.0386 1210.8 11
66.0464 7331.2 70
76.0307 11138 107
77.0387 14534.3 140
78.0464 103167.3 999
79.0542 4020.3 38
81.0335 5254.5 50
88.0307 5091.9 49
89.0387 9116 88
90.0465 2469 23
92.0256 9471.4 91
94.0413 5866.1 56
95.0491 5161 49
104.0257 6371.7 61
105.0335 52189.6 505
106.0413 31683.7 306
107.0491 8994.5 87
108.0207 1851.2 17
109.0282 3817.6 36
116.0257 9999.9 96
117.0335 4865.2 47
118.0414 5471.1 52
119.0123 1119.8 10
120.0205 8661.8 83
121.0287 2441.4 23
122.0362 2535.4 24
123.0441 27284.8 264
132.0206 13700.9 132
133.0284 53260 515
134.0362 57526.5 557
135.0441 21633.9 209
137.0234 5428.6 52
144.0205 4260.4 41
145.0289 1221.1 11
149.0236 1979.6 19
150.0312 17659.6 171
151.0391 5408.9 52
152.0466 2529.1 24
160.0155 4369.2 42
161.0233 15596.5 151
162.0312 49260.9 477
163.0389 1546.8 14
165.0183 5010.9 48
178.0262 15906.7 154
179.0339 21766.4 210
190.0267 2672.7 25
205.0131 2606.9 25
207.0287 20443.3 197
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