ACCESSION: MSBNK-NaToxAq-NA003730
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-06w9-1900000000-f2d3467921d111460066
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0463 C5H6+ 1 66.0464 -0.94
76.0308 C6H4+ 1 76.0308 0.85
77.0386 C6H5+ 1 77.0386 0.61
78.0465 C6H6+ 1 78.0464 0.67
79.0542 C6H7+ 1 79.0542 0.14
81.0335 C5H5O+ 1 81.0335 0.33
88.0309 C7H4+ 1 88.0308 1.76
89.0387 C7H5+ 1 89.0386 1.64
90.0463 C7H6+ 1 90.0464 -1.45
92.0258 C6H4O+ 1 92.0257 0.94
94.0414 C6H6O+ 1 94.0413 0.66
95.0492 C6H7O+ 1 95.0491 1.05
104.0257 C7H4O+ 1 104.0257 0.42
105.0335 C7H5O+ 1 105.0335 0.5
106.0414 C7H6O+ 1 106.0413 0.5
107.0492 C7H7O+ 1 107.0491 0.36
109.0284 C6H5O2+ 1 109.0284 -0.46
116.0257 C8H4O+ 1 116.0257 0.59
117.0333 C8H5O+ 1 117.0335 -1.88
118.0414 C8H6O+ 1 118.0413 0.98
120.0206 C7H4O2+ 1 120.0206 0.42
121.0285 C7H5O2+ 1 121.0284 0.43
122.0365 C7H6O2+ 1 122.0362 1.81
123.0441 C7H7O2+ 1 123.0441 0.38
132.0207 C8H4O2+ 1 132.0206 0.68
133.0285 C8H5O2+ 1 133.0284 0.56
134.0363 C8H6O2+ 1 134.0362 0.45
135.0441 C8H7O2+ 1 135.0441 0.56
137.0235 C7H5O3+ 1 137.0233 0.95
144.0206 C9H4O2+ 1 144.0206 0.26
145.0282 C9H5O2+ 1 145.0284 -1.33
147.0077 C8H3O3+ 1 147.0077 0.08
149.0234 C8H5O3+ 1 149.0233 0.27
150.0313 C8H6O3+ 1 150.0311 0.87
151.0391 C8H7O3+ 1 151.039 0.55
152.0469 C8H8O3+ 1 152.0468 0.64
160.0155 C9H4O3+ 1 160.0155 -0.03
161.0234 C9H5O3+ 1 161.0233 0.54
162.0313 C9H6O3+ 1 162.0311 0.81
163.039 C9H7O3+ 1 163.039 0.43
165.0184 C8H5O4+ 1 165.0182 1.02
167.0707 C9H11O3+ 1 167.0703 2.77
178.0261 C9H6O4+ 1 178.0261 0.38
179.034 C9H7O4+ 1 179.0339 0.37
180.042 C9H8O4+ 1 180.0417 1.55
190.0261 C10H6O4+ 1 190.0261 0.14
193.0128 C9H5O5+ 1 193.0131 -1.65
205.0128 C10H5O5+ 1 205.0131 -1.86
207.0288 C10H7O5+ 1 207.0288 -0.02
208.0356 C10H8O5+ 1 208.0366 -4.79
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
66.0463 4804.4 32
76.0308 5524.9 37
77.0386 8641.1 58
78.0465 107084.8 724
79.0542 5464.3 36
81.0335 4489.6 30
88.0309 2707.4 18
89.0387 4642.1 31
90.0463 4568.2 30
92.0258 8680.4 58
94.0414 5028.7 34
95.0492 4112.6 27
104.0257 5390.1 36
105.0335 52717.3 356
106.0414 52859.6 357
107.0492 12399.2 83
109.0284 3831.9 25
116.0257 9024.3 61
117.0333 3751.9 25
118.0414 7828.8 52
120.0206 7587.4 51
121.0285 2175.3 14
122.0365 4310.7 29
123.0441 27185 183
132.0207 12772.3 86
133.0285 57755.4 390
134.0363 101240.1 684
135.0441 48397.9 327
137.0235 6561.5 44
144.0206 8492.8 57
145.0282 1357.5 9
147.0077 1500.3 10
149.0234 1281.6 8
150.0313 21699.2 146
151.0391 9311.5 62
152.0469 5666.8 38
160.0155 4749 32
161.0234 23354 157
162.0313 147737 999
163.039 5075 34
165.0184 9593.1 64
167.0707 2309.5 15
178.0261 36940.9 249
179.034 49908.6 337
180.042 2622.9 17
190.0261 21001 142
193.0128 1837.9 12
205.0128 3188.9 21
207.0288 63149.1 427
208.0356 2077.4 14
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