ACCESSION: MSBNK-NaToxAq-NA003729
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-08ir-1910000000-c0b0c7cdbec80424ba03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0463 C5H6+ 1 66.0464 -0.94
76.0308 C6H4+ 1 76.0308 0.65
77.0386 C6H5+ 1 77.0386 0.02
78.0464 C6H6+ 1 78.0464 0.18
79.0542 C6H7+ 1 79.0542 0.04
81.0334 C5H5O+ 1 81.0335 -1.55
88.0307 C7H4+ 1 88.0308 -0.67
89.0386 C7H5+ 1 89.0386 0.44
90.0464 C7H6+ 1 90.0464 -0.1
92.0257 C6H4O+ 1 92.0257 -0.05
94.0413 C6H6O+ 1 94.0413 0.09
95.049 C6H7O+ 1 95.0491 -1.92
104.0256 C7H4O+ 1 104.0257 -0.38
105.0335 C7H5O+ 1 105.0335 0.21
106.0413 C7H6O+ 1 106.0413 0
107.0491 C7H7O+ 1 107.0491 -0.21
109.0282 C6H5O2+ 1 109.0284 -1.72
116.0256 C8H4O+ 1 116.0257 -0.4
117.0335 C8H5O+ 1 117.0335 -0.19
118.0413 C8H6O+ 1 118.0413 -0.18
120.0206 C7H4O2+ 1 120.0206 0.36
121.0284 C7H5O2+ 1 121.0284 0.24
122.0364 C7H6O2+ 1 122.0362 1.38
123.044 C7H7O2+ 1 123.0441 -0.05
132.0206 C8H4O2+ 1 132.0206 0.21
133.0284 C8H5O2+ 1 133.0284 0.1
134.0362 C8H6O2+ 1 134.0362 -0.12
135.0441 C8H7O2+ 1 135.0441 0.11
137.0232 C7H5O3+ 1 137.0233 -0.83
144.0206 C9H4O2+ 1 144.0206 -0.06
145.0285 C9H5O2+ 1 145.0284 0.88
146.0359 C9H6O2+ 1 146.0362 -1.96
149.0237 C8H5O3+ 1 149.0233 2.83
150.0312 C8H6O3+ 1 150.0311 0.16
151.0389 C8H7O3+ 1 151.039 -0.56
152.0468 C8H8O3+ 1 152.0468 0.04
160.0155 C9H4O3+ 1 160.0155 -0.22
161.0233 C9H5O3+ 1 161.0233 0.16
162.0312 C9H6O3+ 1 162.0311 0.24
163.0389 C9H7O3+ 1 163.039 -0.51
165.0182 C8H5O4+ 1 165.0182 -0.28
167.0704 C9H11O3+ 1 167.0703 1.03
172.016 C10H4O3+ 1 172.0155 2.66
178.026 C9H6O4+ 1 178.0261 -0.22
179.0338 C9H7O4+ 1 179.0339 -0.23
180.0416 C9H8O4+ 1 180.0417 -0.74
190.026 C10H6O4+ 1 190.0261 -0.5
193.0129 C9H5O5+ 1 193.0131 -1.1
205.0132 C10H5O5+ 1 205.0131 0.37
207.0287 C10H7O5+ 1 207.0288 -0.38
208.0366 C10H8O5+ 1 208.0366 -0.1
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
66.0463 4377.9 18
76.0308 3292 14
77.0386 7344.3 31
78.0464 99358.8 426
79.0542 6936.4 29
81.0334 3765.1 16
88.0307 2124 9
89.0386 4585.5 19
90.0464 2924.3 12
92.0257 6199.3 26
94.0413 4028 17
95.049 3154.2 13
104.0256 3045 13
105.0335 50306.8 216
106.0413 59934.4 257
107.0491 15077.4 64
109.0282 4222.8 18
116.0256 7148.9 30
117.0335 4195.5 18
118.0413 11297.4 48
120.0206 9642.7 41
121.0284 1911.5 8
122.0364 3603.9 15
123.044 20514.5 88
132.0206 11747.4 50
133.0284 51217.5 220
134.0362 120520.6 517
135.0441 66843.3 287
137.0232 5874.4 25
144.0206 10566.7 45
145.0285 2035.8 8
146.0359 3048 13
149.0237 1843.3 7
150.0312 22176.7 95
151.0389 10303.8 44
152.0468 9619.1 41
160.0155 5012.5 21
161.0233 23209.3 99
162.0312 232547.5 999
163.0389 8311.6 35
165.0182 11215 48
167.0704 3201.1 13
172.016 2205 9
178.026 50006.6 214
179.0338 79559.2 341
180.0416 4139.5 17
190.026 47054.5 202
193.0129 4281.4 18
205.0132 2935 12
207.0287 100913.8 433
208.0366 6771.4 29
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