ACCESSION: MSBNK-NaToxAq-NA001573
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 95%; 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 95 % (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: splash10-0v4i-2900000000-e76e45b83c2c859f0fc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -3.02
53.0385 C4H5+ 1 53.0386 -1.79
55.0178 C3H3O+ 1 55.0178 -0.46
65.0385 C5H5+ 1 65.0386 -1.12
67.0178 C4H3O+ 1 67.0178 -0.61
68.0257 C4H4O+ 1 68.0257 -0.15
68.9971 C3HO2+ 1 68.9971 -0.36
69.0335 C4H5O+ 1 69.0335 0.51
71.0127 C3H3O2+ 1 71.0128 -0.49
71.0489 C4H7O+ 1 71.0491 -3.08
77.0386 C6H5+ 1 77.0386 -0.16
78.01 C5H2O+ 1 78.01 -0.08
79.0178 C5H3O+ 1 79.0178 -0.12
79.0542 C6H7+ 1 79.0542 -0.23
81.0335 C5H5O+ 1 81.0335 -0.03
83.0492 C5H7O+ 1 83.0491 0.14
91.0542 C7H7+ 1 91.0542 0.06
93.0335 C6H5O+ 1 93.0335 0.56
95.0492 C6H7O+ 1 95.0491 0.16
96.0206 C5H4O2+ 1 96.0206 -0.26
97.0284 C5H5O2+ 1 97.0284 0.14
99.044 C5H7O2+ 1 99.0441 -0.25
103.0542 C8H7+ 1 103.0542 -0.19
107.0489 C7H7O+ 1 107.0491 -1.79
109.0284 C6H5O2+ 1 109.0284 -0.41
111.044 C6H7O2+ 1 111.0441 -0.27
121.0285 C7H5O2+ 1 121.0284 0.91
124.0155 C6H4O3+ 1 124.0155 -0.29
125.0232 C6H5O3+ 1 125.0233 -0.78
127.0389 C6H7O3+ 1 127.039 -0.19
131.0491 C9H7O+ 1 131.0491 -0.52
137.0234 C7H5O3+ 1 137.0233 0.74
139.039 C7H7O3+ 1 139.039 0.06
141.0699 C11H9+ 1 141.0699 0.48
152.0104 C7H4O4+ 1 152.0104 0.04
167.0339 C8H7O4+ 1 167.0339 -0.03
179.0342 C9H7O4+ 1 179.0339 1.5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
50.015 25785.4 26
53.0385 29438.8 30
55.0178 9836.7 10
65.0385 18118.8 18
67.0178 35057.7 36
68.0257 35003.3 36
68.9971 274666.4 285
69.0335 22939.5 23
71.0127 22671.2 23
71.0489 4732.9 4
77.0386 66097.7 68
78.01 50724.3 52
79.0178 21271.2 22
79.0542 41393.8 43
81.0335 77512.8 80
83.0492 18557.5 19
91.0542 53464.6 55
93.0335 12798.2 13
95.0492 18043.1 18
96.0206 134577.7 139
97.0284 36613.7 38
99.044 43220.3 44
103.0542 631638.6 656
107.0489 5320.2 5
109.0284 26739.5 27
111.044 66131.9 68
121.0285 7427.5 7
124.0155 960788.6 999
125.0232 6417.8 6
127.0389 13037.2 13
131.0491 68496.8 71
137.0234 28782.9 29
139.039 18686.5 19
141.0699 6082.2 6
152.0104 593385.9 616
167.0339 842816.2 876
179.0342 9884 10
//
