ACCESSION: MSBNK-NaToxAq-NA001814
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 7
CH$NAME: Alpinetin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14O4
CH$EXACT_MASS: 270.0892
CH$SMILES: COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3
CH$LINK: INCHIKEY
QQQCWVDPMPFUGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4053302
CH$LINK: COMPTOX
DTXSID30398801
AC$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 105 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.226 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0495
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0965
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-0g4i-4900000000-a041c1e8ad81c115c2f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.75
53.0385 C4H5+ 1 53.0386 -1.26
65.0385 C5H5+ 1 65.0386 -0.43
67.0179 C4H3O+ 1 67.0178 0.37
68.0257 C4H4O+ 1 68.0257 0.56
68.9972 C3HO2+ 1 68.9971 0.66
71.0127 C3H3O2+ 1 71.0128 -0.17
77.0387 C6H5+ 1 77.0386 1.03
78.0101 C5H2O+ 1 78.01 1.17
79.0178 C5H3O+ 1 79.0178 -0.36
79.0543 C6H7+ 1 79.0542 1.56
81.0336 C5H5O+ 1 81.0335 0.76
83.0493 C5H7O+ 1 83.0491 1.4
91.018 C6H3O+ 1 91.0178 1.95
91.0543 C7H7+ 1 91.0542 0.85
93.0335 C6H5O+ 1 93.0335 0.05
95.0491 C6H7O+ 1 95.0491 0.04
96.0207 C5H4O2+ 1 96.0206 0.76
97.0284 C5H5O2+ 1 97.0284 0.05
99.0441 C5H7O2+ 1 99.0441 0.84
103.0543 C8H7+ 1 103.0542 0.8
109.0285 C6H5O2+ 1 109.0284 0.63
111.0077 C5H3O3+ 1 111.0077 0.5
111.0442 C6H7O2+ 1 111.0441 0.9
115.0544 C9H7+ 1 115.0542 1.51
124.0156 C6H4O3+ 1 124.0155 0.68
131.0492 C9H7O+ 1 131.0491 0.75
137.0233 C7H5O3+ 1 137.0233 0.02
152.0105 C7H4O4+ 1 152.0104 0.87
167.034 C8H7O4+ 1 167.0339 0.92
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 13173.1 57
53.0385 4633.2 20
65.0385 4576.2 20
67.0179 10219.7 44
68.0257 14425 63
68.9972 70940.3 311
71.0127 3821 16
77.0387 27156.9 119
78.0101 19401.9 85
79.0178 4051.8 17
79.0543 10017 43
81.0336 16152.2 70
83.0493 3109.2 13
91.018 1788.9 7
91.0543 11491.3 50
93.0335 1990.3 8
95.0491 4844.7 21
96.0207 42471.1 186
97.0284 5663 24
99.0441 6982.7 30
103.0543 125041.8 549
109.0285 3152.3 13
111.0077 7991.1 35
111.0442 11573.6 50
115.0544 1089.1 4
124.0156 227503.7 999
131.0492 6268.2 27
137.0233 4536.1 19
152.0105 92019.7 404
167.034 82295.3 361
//
