MassBank Record: RP015103



 Apigenin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP015103
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 151

CH$NAME: Apigenin CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.0528 CH$SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H CH$LINK: CAS 520-36-5 CH$LINK: CHEBI 18388 CH$LINK: KEGG C01477 CH$LINK: LIPIDMAPS LMPK12110005 CH$LINK: PUBCHEM CID:5280443 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444100
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.938 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 85.0577 MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00di-1690000000-f167652b5547f85ae7ee PK$NUM_PEAK: 126 PK$PEAK: m/z int. rel.int. 48.0808 168 3 54.0679 92 2 57.9918 74 1 63.0232 112 2 69.0331 648 14 79.0175 126 2 80 48 1 82.0253 46 1 82.0504 44 1 83.0125 298 6 85.0278 190 4 86.0147 50 1 86.0576 124 2 88.0636 46 1 89.0382 104 2 90.046 46 1 91.0536 7326 167 92.9967 64 1 95.0498 170 3 98.0313 70 1 99.0644 54 1 101.0844 62 1 103.9977 92 2 105.0668 72 1 105.9904 44 1 107.0122 90 2 107.0497 62 1 111.0075 334 7 112.0316 72 1 117.02 52 1 117.0427 80 1 118.0366 68 1 119.0487 4124 94 121.0284 1318 30 122.031 94 2 122.0451 114 2 125.0241 82 1 126.007 136 3 127.0854 48 1 128.0359 48 1 129.0059 44 1 129.0205 194 4 129.9916 90 2 131.0211 46 1 135.0225 96 2 137.0188 62 1 137.0451 54 1 137.9814 70 1 140.0502 66 1 141.0702 172 3 142.0593 52 1 143.0298 76 1 145.028 1370 31 145.0661 86 1 146.0674 50 1 147.0599 80 1 150.0783 72 1 153.0177 17566 400 154.021 1316 30 155.0213 116 2 155.0485 204 4 156.0524 48 1 157.0641 108 2 157.9869 58 1 159.0416 120 2 159.0917 66 1 161.0067 92 2 163.0385 1480 33 164.0059 54 1 164.0414 118 2 167.0327 44 1 169.0258 62 1 169.0652 676 15 170.0681 114 2 171.0287 1470 33 172.0309 148 3 173.0588 344 7 175.0705 56 1 182.0345 54 1 183.0454 74 1 185.0599 170 3 186.0349 50 1 187.0393 414 9 188.0429 44 1 191.0737 58 1 191.9861 52 1 196.0641 58 1 197.059 788 17 198.0618 94 2 200.0491 106 2 201.0537 138 3 202.0608 202 4 203.0339 64 1 203.0705 196 4 205.0482 116 2 206.0445 64 1 207.0679 94 2 211.0372 100 2 215.0703 186 4 216.9906 78 1 223.0218 50 1 225.0544 1162 26 226.0585 294 6 228.9857 80 1 229.0493 874 19 230.0076 44 1 230.0527 186 4 231.0527 72 1 233.0192 48 1 235.0376 140 3 235.0857 44 1 242.0587 120 2 243.0659 1894 43 244.9963 122 2 247.0595 76 1 250.0253 116 2 252.0391 94 2 253.0504 720 16 254.0532 94 2 257.0196 86 1 262.0154 122 2 263.9953 50 1 265.9942 66 1 267.9864 98 2 271.0602 43772 999 274.0224 46 1 //