ACCESSION: MSBNK-NaToxAq-NA001571
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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$CHROMATOGRAPHY: RETENTION_TIME 10.247 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.0964
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: splash10-0gb9-1900000000-8f3a3040a01d931a44b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.5
53.0385 C4H5+ 1 53.0386 -2.08
55.0178 C3H3O+ 1 55.0178 -1.22
65.0385 C5H5+ 1 65.0386 -0.65
67.0178 C4H3O+ 1 67.0178 -0.38
68.0256 C4H4O+ 1 68.0257 -0.94
68.9971 C3HO2+ 1 68.9971 -0.36
69.0335 C4H5O+ 1 69.0335 0.28
71.0128 C3H3O2+ 1 71.0128 0.05
71.0491 C4H7O+ 1 71.0491 -0.61
77.0385 C6H5+ 1 77.0386 -0.45
78.0101 C5H2O+ 1 78.01 0.6
79.0178 C5H3O+ 1 79.0178 -0.61
79.0543 C6H7+ 1 79.0542 0.44
81.0335 C5H5O+ 1 81.0335 -0.22
83.0491 C5H7O+ 1 83.0491 -0.51
91.0542 C7H7+ 1 91.0542 -0.19
93.0334 C6H5O+ 1 93.0335 -0.51
95.0491 C6H7O+ 1 95.0491 0.08
96.0205 C5H4O2+ 1 96.0206 -0.42
97.0285 C5H5O2+ 1 97.0284 0.62
99.0441 C5H7O2+ 1 99.0441 -0.02
103.0542 C8H7+ 1 103.0542 -0.26
107.0492 C7H7O+ 1 107.0491 0.63
109.0284 C6H5O2+ 1 109.0284 -0.48
111.044 C6H7O2+ 1 111.0441 -0.2
121.0285 C7H5O2+ 1 121.0284 1.1
124.0154 C6H4O3+ 1 124.0155 -0.47
125.023 C6H5O3+ 1 125.0233 -2.37
127.039 C6H7O3+ 1 127.039 0.05
131.0491 C9H7O+ 1 131.0491 -0.41
137.0231 C7H5O3+ 1 137.0233 -1.37
139.039 C7H7O3+ 1 139.039 0.38
141.0695 C11H9+ 1 141.0699 -2.55
152.0104 C7H4O4+ 1 152.0104 -0.06
167.0338 C8H7O4+ 1 167.0339 -0.21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.015 7368.5 5
53.0385 21505.6 15
55.0178 6689.9 4
65.0385 13161.4 9
67.0178 16336.9 11
68.0256 12769 9
68.9971 166181.4 117
69.0335 18376 13
71.0128 13435.3 9
71.0491 5106.1 3
77.0385 24983.5 17
78.0101 13797.5 9
79.0178 13653.2 9
79.0543 24498.4 17
81.0335 46917.1 33
83.0491 11054.8 7
91.0542 52146.5 36
93.0334 9304.1 6
95.0491 6380.1 4
96.0205 48964.7 34
97.0285 22467.3 15
99.0441 41175.8 29
103.0542 506750.9 359
107.0492 5820 4
109.0284 22405.9 15
111.044 69769.9 49
121.0285 11310 8
124.0154 534008.7 378
125.023 5628.2 3
127.039 9589.8 6
131.0491 116694.8 82
137.0231 25133.1 17
139.039 29481.3 20
141.0695 7837.9 5
152.0104 543376.5 385
167.0338 1408464 999
//
