ACCESSION: MSBNK-NaToxAq-NA003367
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.813 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9857
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: splash10-0gb9-0900000000-1dc075c92b5a23c3950e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9971 C3HO2+ 1 68.9971 -0.67
77.0386 C6H5+ 1 77.0386 -0.12
91.0543 C7H7+ 1 91.0542 0.45
103.0542 C8H7+ 1 103.0542 0.05
105.0335 C7H5O+ 1 105.0335 0.07
111.0076 C5H3O3+ 1 111.0077 -0.22
115.0542 C9H7+ 1 115.0542 -0.01
121.0285 C7H5O2+ 1 121.0284 0.58
128.0621 C10H8+ 1 128.0621 0.07
129.0699 C10H9+ 1 129.0699 -0.05
131.0491 C9H7O+ 1 131.0491 0.02
131.0855 C10H11+ 1 131.0855 -0.51
139.0539 C11H7+ 1 139.0542 -2.15
141.0699 C11H9+ 1 141.0699 0.03
143.049 C10H7O+ 1 143.0491 -0.67
143.0855 C11H11+ 1 143.0855 0.12
145.0646 C10H9O+ 1 145.0648 -1
149.0234 C8H5O3+ 1 149.0233 0.85
152.0621 C12H8+ 1 152.0621 0.63
153.0182 C7H5O4+ 1 153.0182 0.06
153.0699 C12H9+ 1 153.0699 -0.08
154.0778 C12H10+ 1 154.0777 0.71
155.0855 C12H11+ 1 155.0855 -0.09
157.0646 C11H9O+ 1 157.0648 -1.21
164.0617 C13H8+ 1 164.0621 -2.08
165.0699 C13H9+ 1 165.0699 0.06
166.0778 C13H10+ 1 166.0777 0.33
168.0571 C12H8O+ 1 168.057 0.92
169.0646 C12H9O+ 1 169.0648 -1.34
171.0441 C11H7O2+ 1 171.0441 0.06
171.0806 C12H11O+ 1 171.0804 1.08
181.0648 C13H9O+ 1 181.0648 -0.21
182.0723 C13H10O+ 1 182.0726 -1.54
184.052 C12H8O2+ 1 184.0519 0.86
193.0649 C14H9O+ 1 193.0648 0.57
194.0726 C14H10O+ 1 194.0726 -0.06
197.0596 C13H9O2+ 1 197.0597 -0.64
199.0753 C13H11O2+ 1 199.0754 -0.25
210.0677 C14H10O2+ 1 210.0675 0.89
211.0753 C14H11O2+ 1 211.0754 -0.49
255.0651 C15H11O4+ 1 255.0652 -0.49
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
68.9971 18354.3 253
77.0386 3109.1 42
91.0543 11721.8 161
103.0542 4019.1 55
105.0335 25618.3 354
111.0076 4128.1 57
115.0542 15182.9 209
121.0285 8787.2 121
128.0621 14437.6 199
129.0699 12512.3 172
131.0491 4133.1 57
131.0855 6985.6 96
139.0539 1151.5 15
141.0699 16505.2 228
143.049 2746.4 37
143.0855 3970.2 54
145.0646 1931.9 26
149.0234 12505.1 172
152.0621 16571.2 229
153.0182 29695.9 410
153.0699 43444.9 600
154.0778 3492.4 48
155.0855 6093.7 84
157.0646 3254.3 44
164.0617 2402.6 33
165.0699 72290.2 999
166.0778 1510 20
168.0571 3573.7 49
169.0646 4330.7 59
171.0441 38864.8 537
171.0806 4946.8 68
181.0648 27461.2 379
182.0723 2042.5 28
184.052 2848.9 39
193.0649 3272.9 45
194.0726 1573.1 21
197.0596 4702.5 64
199.0753 29054 401
210.0677 1926.8 26
211.0753 3885.3 53
255.0651 15568.2 215
//
