ACCESSION: MSBNK-NaToxAq-NA003362
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-08i0-0910000000-236c9a008f50dd80f2a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.67
78.0465 C6H6+ 1 78.0464 0.64
79.0543 C6H7+ 1 79.0542 1.37
92.0257 C6H4O+ 1 92.0257 0.12
95.049 C6H7O+ 1 95.0491 -1.47
105.0335 C7H5O+ 1 105.0335 0.36
106.0414 C7H6O+ 1 106.0413 0.36
107.0491 C7H7O+ 1 107.0491 -0.49
109.0285 C6H5O2+ 1 109.0284 1.15
116.0257 C8H4O+ 1 116.0257 0.34
117.0337 C8H5O+ 1 117.0335 1.39
118.0413 C8H6O+ 1 118.0413 -0.29
120.0206 C7H4O2+ 1 120.0206 0.38
122.0364 C7H6O2+ 1 122.0362 1.21
123.044 C7H7O2+ 1 123.0441 -0.28
124.0523 C7H8O2+ 1 124.0519 3.17
132.0208 C8H4O2+ 1 132.0206 1.82
133.0285 C8H5O2+ 1 133.0284 0.66
134.0363 C8H6O2+ 1 134.0362 0.31
135.0441 C8H7O2+ 1 135.0441 0.31
137.0234 C7H5O3+ 1 137.0233 0.37
144.0206 C9H4O2+ 1 144.0206 0.34
146.0358 C9H6O2+ 1 146.0362 -3.03
150.0312 C8H6O3+ 1 150.0311 0.53
151.0387 C8H7O3+ 1 151.039 -1.6
152.0469 C8H8O3+ 1 152.0468 0.81
160.0151 C9H4O3+ 1 160.0155 -2.33
161.0234 C9H5O3+ 1 161.0233 0.43
162.0313 C9H6O3+ 1 162.0311 0.71
163.0391 C9H7O3+ 1 163.039 0.51
164.0474 C9H8O3+ 1 164.0468 3.49
165.0184 C8H5O4+ 1 165.0182 0.74
167.0702 C9H11O3+ 1 167.0703 -0.24
172.0158 C10H4O3+ 1 172.0155 1.71
178.0261 C9H6O4+ 1 178.0261 0.45
179.0339 C9H7O4+ 1 179.0339 0.28
180.0418 C9H8O4+ 1 180.0417 0.45
190.0261 C10H6O4+ 1 190.0261 0.15
191.0331 C10H7O4+ 1 191.0339 -4
193.0131 C9H5O5+ 1 193.0131 -0.35
207.0289 C10H7O5+ 1 207.0288 0.31
208.0367 C10H8O5+ 1 208.0366 0.53
223.0602 C11H11O5+ 1 223.0601 0.65
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
77.0386 2480.6 9
78.0465 41041.2 156
79.0543 3979.9 15
92.0257 2345.6 8
95.049 1115.4 4
105.0335 20857.6 79
106.0414 35380.3 134
107.0491 9348.9 35
109.0285 1483.5 5
116.0257 3659 13
117.0337 2054.6 7
118.0413 7161.3 27
120.0206 3844.9 14
122.0364 1199.2 4
123.044 8327.4 31
124.0523 1321.8 5
132.0208 3550 13
133.0285 20898.3 79
134.0363 83901.8 319
135.0441 67660.3 257
137.0234 3944.5 15
144.0206 7041.5 26
146.0358 2978.1 11
150.0312 9009.3 34
151.0387 4371.4 16
152.0469 8497.1 32
160.0151 1199.2 4
161.0234 12371.9 47
162.0313 262535.9 999
163.0391 18509.3 70
164.0474 1544.7 5
165.0184 7554.4 28
167.0702 5199.6 19
172.0158 1536.1 5
178.0261 44367.7 168
179.0339 79613.6 302
180.0418 7082.4 26
190.0261 102797.9 391
191.0331 1113.7 4
193.0131 6998.5 26
207.0289 111932.9 425
208.0367 24191.1 92
223.0602 8325.7 31
//
