ACCESSION: MSBNK-BS-BS003420
RECORD_TITLE: 7-Hydroxy-2'-methoxyflavone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.07.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7-Hydroxy-2'-methoxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.0736
CH$SMILES: O=C1C=2C(OC(=C1[H])C=3C(=C(C(=C(C3OC([H])([H])[H])[H])[H])[H])[H])=C(C(O[H])=C(C2[H])[H])[H]
CH$IUPAC: InChI=1S/C16H12O4/c1-19-14-5-3-2-4-12(14)16-9-13(18)11-7-6-10(17)8-15(11)20-16/h2-9,17H,1H3
CH$LINK: CAS 77298-65-8
CH$LINK: INCHIKEY PFEQKIBOPJQNBI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5391150

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8486-1505.15
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 713.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 267.0623
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0uxr-0090000000-90f66cdd8cd892da9209
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  117.0333 1 1
  131.0494 3 3
  132.0204 4 4
  133.0278 1 1
  135.0070 2 2
  154.0408 1 1
  180.0547 10 10
  183.0423 1 1
  195.0409 5 5
  196.0488 5 5
  197.0548 1 1
  207.0417 1 1
  208.0485 25 25
  209.0534 3 3
  211.0355 4 4
  223.0353 22 22
  223.0710 2 2
  224.0434 131 131
  225.0467 17 17
  235.0353 1 1
  251.0309 417 417
  252.0385 881 881
  253.0415 90 90
  254.0440 6 6
  267.0623 999 999
  268.0651 127 127
  269.0672 8 8
  911.2343 1 1
  959.6270 1 1
  978.1511 1 1
  994.6824 1 1
  1007.0812 1 1
  1013.3096 1 1
  1077.9021 1 1
  1097.8723 1 1
  1099.0066 1 1
  1125.5154 1 1
  1135.9399 1 1
  1156.4038 1 1
  1163.5453 1 1
  1165.4517 1 1
  1172.5790 1 1
  1176.3112 1 1
  1178.9849 1 1
  1185.2083 1 1
  1191.3187 1 1
  1192.4047 1 1
  1196.9674 1 1
  1200.9812 1 1
  1208.0709 1 1
  1210.7059 1 1
  1218.3585 1 1
  1234.1226 1 1
  1237.3964 1 1
  1237.6426 1 1
  1243.0089 1 1
  1244.0206 1 1
  1246.2531 1 1
  1248.7623 1 1
  1251.1320 1 1
  1251.4479 1 1
  1269.3555 1 1
  1272.9681 1 1
  1276.1095 1 1
  1276.6730 1 1
  1279.1218 1 1
  1288.4652 1 1
  1311.3188 1 1
  1314.2140 1 1
  1315.5474 1 1
  1315.6871 1 1
  1316.9716 1 1
  1322.7451 1 1
  1324.7474 1 1
  1325.3890 1 1
  1343.3007 1 1
  1344.0546 1 1
  1359.8885 1 1
  1362.8657 1 1
  1366.4607 1 1
  1366.6561 1 1
  1367.2219 1 1
  1368.6276 1 1
  1373.7714 1 1
  1376.2584 1 1
  1377.3796 1 1
  1380.2626 1 1
  1385.0413 1 1
  1388.4204 1 1
  1388.6016 1 1
  1390.3708 1 1
  1390.8749 1 1
  1398.4923 1 1
  1402.3591 1 1
  1404.5642 1 1
  1404.6017 1 1
  1408.5618 1 1
  1419.8602 1 1
  1423.0789 1 1
  1424.2499 1 1
  1427.0945 1 1
  1427.1331 1 1
  1428.6740 1 1
  1436.6422 1 1
  1439.9500 1 1
  1443.4133 1 1
  1444.5527 1 1
  1444.7990 1 1
  1445.3640 1 1
  1451.9147 1 1
  1454.3287 1 1
  1455.2269 1 1
  1458.5123 1 1
  1459.0718 1 1
  1460.6980 1 1
  1461.7761 1 1
  1475.1257 1 1
  1475.2390 1 1
  1477.3560 1 1
  1480.9602 1 1
  1482.8928 1 1
  1485.6346 1 1
  1501.6052 1 1
  1504.8433 1 1
//