ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID6022391

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
//