ACCESSION: MSBNK-NaToxAq-NA001816
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 115%; 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 115 % (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-7900000000-79042f08cbf26edb92dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.82
53.0385 C4H5+ 1 53.0386 -1.33
55.0178 C3H3O+ 1 55.0178 -0.94
65.0385 C5H5+ 1 65.0386 -0.67
67.0178 C4H3O+ 1 67.0178 0.02
68.0257 C4H4O+ 1 68.0257 -0.11
68.9971 C3HO2+ 1 68.9971 -0.12
71.0128 C3H3O2+ 1 71.0128 0.15
77.0386 C6H5+ 1 77.0386 0.14
78.01 C5H2O+ 1 78.01 0.19
79.0178 C5H3O+ 1 79.0178 -0.55
79.0542 C6H7+ 1 79.0542 0.01
81.0335 C5H5O+ 1 81.0335 0.48
83.0493 C5H7O+ 1 83.0491 1.31
91.0174 C6H3O+ 1 91.0178 -4.5
91.0543 C7H7+ 1 91.0542 0.26
93.0335 C6H5O+ 1 93.0335 0.46
95.0129 C5H3O2+ 1 95.0128 1.01
95.0491 C6H7O+ 1 95.0491 -0.37
96.0206 C5H4O2+ 1 96.0206 -0.12
97.0285 C5H5O2+ 1 97.0284 0.83
99.0442 C5H7O2+ 1 99.0441 0.99
102.0465 C8H6+ 1 102.0464 0.57
103.0542 C8H7+ 1 103.0542 -0.02
109.0285 C6H5O2+ 1 109.0284 0.98
111.0077 C5H3O3+ 1 111.0077 0.29
111.044 C6H7O2+ 1 111.0441 -0.47
115.0544 C9H7+ 1 115.0542 1.84
124.0155 C6H4O3+ 1 124.0155 -0.12
131.0491 C9H7O+ 1 131.0491 -0.53
137.0234 C7H5O3+ 1 137.0233 0.91
139.0391 C7H7O3+ 1 139.039 0.87
152.0104 C7H4O4+ 1 152.0104 0.07
165.0701 C13H9+ 1 165.0699 1.53
167.0339 C8H7O4+ 1 167.0339 -0.18
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.015 78142.5 123
53.0385 10467.8 16
55.0178 5262.2 8
65.0385 11267.8 17
67.0178 42030.7 66
68.0257 68518.6 107
68.9971 244698.8 385
71.0128 10395.5 16
77.0386 134164.6 211
78.01 95970.9 151
79.0178 11321.1 17
79.0542 26242.3 41
81.0335 50597.2 79
83.0493 5916.5 9
91.0174 3207.7 5
91.0543 34716.6 54
93.0335 5330.5 8
95.0129 3069.3 4
95.0491 23598.7 37
96.0206 187732.2 295
97.0285 10411.6 16
99.0442 15475.3 24
102.0465 8503.2 13
103.0542 337663.5 531
109.0285 5735.7 9
111.0077 38404.5 60
111.044 21376 33
115.0544 6308.1 9
124.0155 634503.5 999
131.0491 8454.8 13
137.0234 8775.9 13
139.0391 3694.7 5
152.0104 175984.1 277
165.0701 2949.4 4
167.0339 104090.3 163
//
