ACCESSION: MSBNK-NaToxAq-NA003361
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 7.600 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$SPLASH: splash10-08fu-0910000000-e8a6d325448568878299
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.37
78.0464 C6H6+ 1 78.0464 0.24
79.0542 C6H7+ 1 79.0542 -0.46
90.0468 C7H6+ 1 90.0464 4.04
105.0335 C7H5O+ 1 105.0335 -0.14
106.0413 C7H6O+ 1 106.0413 -0.21
107.0491 C7H7O+ 1 107.0491 -0.56
117.0332 C8H5O+ 1 117.0335 -2.52
118.0412 C8H6O+ 1 118.0413 -0.93
120.0207 C7H4O2+ 1 120.0206 0.7
121.0285 C7H5O2+ 1 121.0284 1.08
122.0361 C7H6O2+ 1 122.0362 -0.67
123.0441 C7H7O2+ 1 123.0441 0.03
124.0519 C7H8O2+ 1 124.0519 0.4
132.0205 C8H4O2+ 1 132.0206 -0.95
133.0284 C8H5O2+ 1 133.0284 -0.03
134.0362 C8H6O2+ 1 134.0362 0.09
135.0441 C8H7O2+ 1 135.0441 0.09
137.0231 C7H5O3+ 1 137.0233 -1.3
144.0204 C9H4O2+ 1 144.0206 -0.94
146.0363 C9H6O2+ 1 146.0362 0.31
149.0229 C8H5O3+ 1 149.0233 -2.93
150.0313 C8H6O3+ 1 150.0311 0.84
151.039 C8H7O3+ 1 151.039 0.12
152.0468 C8H8O3+ 1 152.0468 0.11
161.0233 C9H5O3+ 1 161.0233 0.14
162.0312 C9H6O3+ 1 162.0311 0.23
163.0389 C9H7O3+ 1 163.039 -0.33
164.0468 C9H8O3+ 1 164.0468 0.32
165.0183 C8H5O4+ 1 165.0182 0.09
167.0703 C9H11O3+ 1 167.0703 0.04
172.0153 C10H4O3+ 1 172.0155 -0.95
178.026 C9H6O4+ 1 178.0261 -0.07
179.0339 C9H7O4+ 1 179.0339 -0.06
180.0419 C9H8O4+ 1 180.0417 0.96
190.026 C10H6O4+ 1 190.0261 -0.25
191.0336 C10H7O4+ 1 191.0339 -1.52
193.0132 C9H5O5+ 1 193.0131 0.28
207.0288 C10H7O5+ 1 207.0288 0.02
208.0366 C10H8O5+ 1 208.0366 -0.13
223.0602 C11H11O5+ 1 223.0601 0.3
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
77.0386 2287.1 7
78.0464 23982.6 74
79.0542 2518.5 7
90.0468 1925.1 5
105.0335 13832.4 42
106.0413 29388.9 91
107.0491 10230 31
117.0332 2029 6
118.0412 7414.5 22
120.0207 2777.6 8
121.0285 1087.7 3
122.0361 1260.7 3
123.0441 5063.2 15
124.0519 1164.9 3
132.0205 1957.7 6
133.0284 13500.4 41
134.0362 73830.8 228
135.0441 84580.8 262
137.0231 2825.4 8
144.0204 6874.6 21
146.0363 2940.4 9
149.0229 2267.6 7
150.0313 5304.8 16
151.039 3008.4 9
152.0468 11288.5 35
161.0233 10049.7 31
162.0312 322185.8 999
163.0389 32339.6 100
164.0468 2387.1 7
165.0183 7674.8 23
167.0703 7699.4 23
172.0153 2716.7 8
178.026 46472.1 144
179.0339 96260.5 298
180.0419 10166.4 31
190.026 179417.3 556
191.0336 2378.9 7
193.0132 8409.6 26
207.0288 140314.7 435
208.0366 56644.8 175
223.0602 21537.4 66
//
