ACCESSION: MSBNK-NaToxAq-NA001569
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 75%; 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.247 min
AC$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: splash10-014i-0900000000-6d2310be34e993970fb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.65
55.0178 C3H3O+ 1 55.0178 -1.64
65.0386 C5H5+ 1 65.0386 -0.06
67.0178 C4H3O+ 1 67.0178 -0.38
68.0257 C4H4O+ 1 68.0257 0.86
68.9971 C3HO2+ 1 68.9971 0.08
69.0334 C4H5O+ 1 69.0335 -0.93
71.0127 C3H3O2+ 1 71.0128 -0.49
71.0491 C4H7O+ 1 71.0491 -0.61
77.0386 C6H5+ 1 77.0386 0.54
79.018 C5H3O+ 1 79.0178 2.39
79.0543 C6H7+ 1 79.0542 0.34
81.0335 C5H5O+ 1 81.0335 0.63
83.0492 C5H7O+ 1 83.0491 0.69
91.0543 C7H7+ 1 91.0542 0.32
93.0338 C6H5O+ 1 93.0335 2.85
95.0493 C6H7O+ 1 95.0491 1.77
96.0207 C5H4O2+ 1 96.0206 1.33
97.0284 C5H5O2+ 1 97.0284 -0.41
99.0441 C5H7O2+ 1 99.0441 0.21
103.0542 C8H7+ 1 103.0542 0.18
105.0336 C7H5O+ 1 105.0335 1.44
107.0491 C7H7O+ 1 107.0491 -0.43
109.0285 C6H5O2+ 1 109.0284 0.43
111.0441 C6H7O2+ 1 111.0441 0.14
121.0282 C7H5O2+ 1 121.0284 -1.61
124.0155 C6H4O3+ 1 124.0155 0.08
125.0233 C6H5O3+ 1 125.0233 -0.48
127.0392 C6H7O3+ 1 127.039 1.43
131.0491 C9H7O+ 1 131.0491 0.06
137.0234 C7H5O3+ 1 137.0233 0.86
137.0593 C8H9O2+ 1 137.0597 -2.99
139.0391 C7H7O3+ 1 139.039 0.82
141.0693 C11H9+ 1 141.0699 -3.74
152.0105 C7H4O4+ 1 152.0104 0.45
167.0339 C8H7O4+ 1 167.0339 0.24
179.0336 C9H7O4+ 1 179.0339 -1.48
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0385 8662.5 7
55.0178 4830.3 3
65.0386 5539.8 4
67.0178 5370.7 4
68.0257 4034 3
68.9971 57935 47
69.0334 8000.2 6
71.0127 5923.5 4
71.0491 3169 2
77.0386 6627.5 5
79.018 3756.6 3
79.0543 14099.4 11
81.0335 17609.2 14
83.0492 6399.9 5
91.0543 23505.6 19
93.0338 4105 3
95.0493 2384.9 1
96.0207 9000.2 7
97.0284 12876.5 10
99.0441 20327.4 16
103.0542 238794.9 194
105.0336 2325.7 1
107.0491 5450.7 4
109.0285 9873.7 8
111.0441 30694.9 24
121.0282 4027.5 3
124.0155 140415.9 114
125.0233 3385.9 2
127.0392 4644 3
131.0491 133368.8 108
137.0234 14965.1 12
137.0593 4487.7 3
139.0391 17625.2 14
141.0693 3591.4 2
152.0105 221264.4 179
167.0339 1228906.2 999
179.0336 2676.2 2
//
