ACCESSION: MSBNK-NaToxAq-NA003360
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-08fu-0920000000-062718a58f30e7e6d1d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0464 C6H6+ 1 78.0464 0.44
79.0542 C6H7+ 1 79.0542 0.12
105.0335 C7H5O+ 1 105.0335 0
106.0413 C7H6O+ 1 106.0413 0.15
107.0491 C7H7O+ 1 107.0491 -0.42
118.0414 C8H6O+ 1 118.0413 0.55
120.0203 C7H4O2+ 1 120.0206 -2.35
123.0437 C7H7O2+ 1 123.0441 -2.64
124.0521 C7H8O2+ 1 124.0519 2.12
132.0203 C8H4O2+ 1 132.0206 -2.11
133.0285 C8H5O2+ 1 133.0284 0.43
134.0362 C8H6O2+ 1 134.0362 0.09
135.0441 C8H7O2+ 1 135.0441 0.31
137.0229 C7H5O3+ 1 137.0233 -2.86
144.0206 C9H4O2+ 1 144.0206 -0.09
146.0361 C9H6O2+ 1 146.0362 -1.04
150.0311 C8H6O3+ 1 150.0311 0.02
151.039 C8H7O3+ 1 151.039 0.02
152.0469 C8H8O3+ 1 152.0468 0.61
161.0232 C9H5O3+ 1 161.0233 -0.52
162.0312 C9H6O3+ 1 162.0311 0.42
163.039 C9H7O3+ 1 163.039 0.04
164.0469 C9H8O3+ 1 164.0468 0.79
165.0184 C8H5O4+ 1 165.0182 1.11
167.0702 C9H11O3+ 1 167.0703 -0.15
172.0153 C10H4O3+ 1 172.0155 -0.86
178.0261 C9H6O4+ 1 178.0261 0.02
179.0339 C9H7O4+ 1 179.0339 0.02
180.0417 C9H8O4+ 1 180.0417 -0.06
190.0261 C10H6O4+ 1 190.0261 -0.01
191.0339 C10H7O4+ 1 191.0339 -0.16
193.0131 C9H5O5+ 1 193.0131 -0.35
195.0649 C10H11O4+ 1 195.0652 -1.64
207.0288 C10H7O5+ 1 207.0288 0.02
208.0366 C10H8O5+ 1 208.0366 -0.13
223.0601 C11H11O5+ 1 223.0601 -0.11
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
78.0464 14893.2 40
79.0542 1515.8 4
105.0335 10564.9 29
106.0413 20575.9 56
107.0491 10606.1 29
118.0414 6627.8 18
120.0203 2576.5 7
123.0437 2732.3 7
124.0521 1786.5 4
132.0203 1187.7 3
133.0285 8585.3 23
134.0362 64127.2 176
135.0441 98054.9 269
137.0229 2266.8 6
144.0206 5508.2 15
146.0361 5045.6 13
150.0311 3154.7 8
151.039 2007.3 5
152.0469 11732.3 32
161.0232 6256.2 17
162.0312 363200.5 999
163.039 56500.5 155
164.0469 3222.4 8
165.0184 5979.8 16
167.0702 11404.9 31
172.0153 1862 5
178.0261 47758.8 131
179.0339 118086.1 324
180.0417 13787.2 37
190.0261 299884 824
191.0339 2607.5 7
193.0131 10821 29
195.0649 3084.3 8
207.0288 165950.8 456
208.0366 122159.9 336
223.0601 60125.6 165
//
