ACCESSION: MSBNK-NaToxAq-NA003735
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; 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 2345
CH$NAME: 5,7-Dihydroxy-4-phenylcoumarin
CH$NAME: 5,7-dihydroxy-4-phenylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.0579
CH$SMILES: OC1=CC(O)=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H
CH$LINK: CAS
7758-73-8
CH$LINK: LIPIDMAPS
LMPK12100031
CH$LINK: PUBCHEM
CID:5398649
CH$LINK: INCHIKEY
HUQKUJNSVHEHIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4541433
CH$LINK: COMPTOX
DTXSID90228251
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.862 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$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: splash10-0uxr-1900000000-57f17ecf669a614ffab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.21
68.9971 C3HO2+ 1 68.9971 -0.21
77.0386 C6H5+ 1 77.0386 0.61
91.0542 C7H7+ 1 91.0542 0.05
103.0543 C8H7+ 1 103.0542 0.63
105.0335 C7H5O+ 1 105.0335 0.28
111.0075 C5H3O3+ 1 111.0077 -1.18
115.0542 C9H7+ 1 115.0542 0.11
121.0285 C7H5O2+ 1 121.0284 0.56
128.0621 C10H8+ 1 128.0621 0.42
129.0699 C10H9+ 1 129.0699 0.54
131.0491 C9H7O+ 1 131.0491 0.03
131.0856 C10H11+ 1 131.0855 0.43
139.0539 C11H7+ 1 139.0542 -2.35
141.07 C11H9+ 1 141.0699 0.59
143.0494 C10H7O+ 1 143.0491 1.49
143.0857 C11H11+ 1 143.0855 0.89
149.0234 C8H5O3+ 1 149.0233 0.27
151.0543 C12H7+ 1 151.0542 0.77
152.0621 C12H8+ 1 152.0621 0.46
153.0183 C7H5O4+ 1 153.0182 0.68
153.0699 C12H9+ 1 153.0699 0.15
154.0777 C12H10+ 1 154.0777 -0.06
155.086 C12H11+ 1 155.0855 2.88
157.065 C11H9O+ 1 157.0648 1.24
164.0623 C13H8+ 1 164.0621 1.36
165.0699 C13H9+ 1 165.0699 0.33
168.0574 C12H8O+ 1 168.057 2.63
169.0654 C12H9O+ 1 169.0648 3.43
171.0441 C11H7O2+ 1 171.0441 0.4
171.0802 C12H11O+ 1 171.0804 -1.26
181.0648 C13H9O+ 1 181.0648 0.2
182.0725 C13H10O+ 1 182.0726 -0.64
184.052 C12H8O2+ 1 184.0519 0.4
197.06 C13H9O2+ 1 197.0597 1.39
199.0755 C13H11O2+ 1 199.0754 0.53
210.0678 C14H10O2+ 1 210.0675 1.35
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 1326.1 35
68.9971 15507.6 415
77.0386 5293.3 141
91.0542 14494 388
103.0543 5529.8 148
105.0335 13087.8 351
111.0075 2122.3 56
115.0542 23037.4 617
121.0285 9599.7 257
128.0621 17036.3 456
129.0699 9880.6 265
131.0491 1529.1 41
131.0856 1463.1 39
139.0539 1823 48
141.07 9061.4 243
143.0494 1738.7 46
143.0857 1213.1 32
149.0234 4402.1 118
151.0543 2545.7 68
152.0621 30422.7 816
153.0183 13371.4 358
153.0699 32357.9 867
154.0777 2572.2 68
155.086 1222.4 32
157.065 1521.4 40
164.0623 6319.2 169
165.0699 37245.3 999
168.0574 1422.7 38
169.0654 2391.2 64
171.0441 11848.1 317
171.0802 2074.1 55
181.0648 13694.1 367
182.0725 2371.8 63
184.052 4739.2 127
197.06 5760.4 154
199.0755 3982 106
210.0678 2079.2 55
//
