ACCESSION: MSBNK-NaToxAq-NA003731
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-06w9-2900000000-6c5c16cf1df1f06fafd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 0.1
76.0307 C6H4+ 1 76.0308 -0.05
77.0386 C6H5+ 1 77.0386 0.51
78.0464 C6H6+ 1 78.0464 0.27
79.0542 C6H7+ 1 79.0542 -0.25
81.0335 C5H5O+ 1 81.0335 0.24
88.0309 C7H4+ 1 88.0308 1.41
89.0386 C7H5+ 1 89.0386 0.35
90.0464 C7H6+ 1 90.0464 -0.44
92.0256 C6H4O+ 1 92.0257 -0.22
94.0413 C6H6O+ 1 94.0413 -0.16
95.0491 C6H7O+ 1 95.0491 -0.64
104.0256 C7H4O+ 1 104.0257 -0.75
105.0335 C7H5O+ 1 105.0335 0.13
106.0413 C7H6O+ 1 106.0413 0.14
107.0492 C7H7O+ 1 107.0491 0.14
108.0205 C6H4O2+ 1 108.0206 -0.9
109.0285 C6H5O2+ 1 109.0284 1.08
116.0257 C8H4O+ 1 116.0257 0.06
117.0333 C8H5O+ 1 117.0335 -1.36
118.0413 C8H6O+ 1 118.0413 -0.12
119.0123 C7H3O2+ 1 119.0128 -4.07
120.0206 C7H4O2+ 1 120.0206 -0.02
121.0282 C7H5O2+ 1 121.0284 -2.09
122.0363 C7H6O2+ 1 122.0362 0.63
123.0441 C7H7O2+ 1 123.0441 0.01
132.0206 C8H4O2+ 1 132.0206 0.1
133.0284 C8H5O2+ 1 133.0284 0.33
134.0362 C8H6O2+ 1 134.0362 0.1
135.0441 C8H7O2+ 1 135.0441 0.33
137.0232 C7H5O3+ 1 137.0233 -0.72
144.0206 C9H4O2+ 1 144.0206 0.47
146.0362 C9H6O2+ 1 146.0362 0.03
147.0079 C8H3O3+ 1 147.0077 1.43
149.0235 C8H5O3+ 1 149.0233 1.29
150.0312 C8H6O3+ 1 150.0311 0.05
151.0391 C8H7O3+ 1 151.039 0.75
152.0469 C8H8O3+ 1 152.0468 0.94
160.0155 C9H4O3+ 1 160.0155 0.16
161.0234 C9H5O3+ 1 161.0233 0.25
162.0312 C9H6O3+ 1 162.0311 0.34
163.0389 C9H7O3+ 1 163.039 -0.23
165.0183 C8H5O4+ 1 165.0182 0.46
172.0159 C10H4O3+ 1 172.0155 2.57
178.0261 C9H6O4+ 1 178.0261 0.29
179.0338 C9H7O4+ 1 179.0339 -0.31
190.0262 C10H6O4+ 1 190.0261 0.54
205.0131 C10H5O5+ 1 205.0131 0
207.0288 C10H7O5+ 1 207.0288 -0.24
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
66.0464 5544.3 53
76.0307 9044.6 87
77.0386 11266.1 108
78.0464 103480.4 999
79.0542 4632.2 44
81.0335 4339 41
88.0309 4231.3 40
89.0386 7496.7 72
90.0464 4268.5 41
92.0256 9099.3 87
94.0413 5509.5 53
95.0491 4696.7 45
104.0256 6063.8 58
105.0335 49187.3 474
106.0413 45220.1 436
107.0492 11116.1 107
108.0205 1266.1 12
109.0285 3134.6 30
116.0257 11004.8 106
117.0333 3541.5 34
118.0413 7816.2 75
119.0123 1169.2 11
120.0206 7710.5 74
121.0282 2735.2 26
122.0363 2843.2 27
123.0441 27205.3 262
132.0206 13318.3 128
133.0284 53770.6 519
134.0362 80464.4 776
135.0441 34809.7 336
137.0232 5680.4 54
144.0206 6971.2 67
146.0362 1110.9 10
147.0079 2052.4 19
149.0235 1503 14
150.0312 19405.9 187
151.0391 6812.5 65
152.0469 3836.2 37
160.0155 4203.8 40
161.0234 19619.6 189
162.0312 89277 861
163.0389 2793.1 26
165.0183 6696.7 64
172.0159 1341.7 12
178.0261 24905.5 240
179.0338 33631.4 324
190.0262 8647.9 83
205.0131 3053.6 29
207.0288 36507.2 352
//
