ACCESSION: MSBNK-Washington_State_Univ-BML01636
RECORD_TITLE: Chrysoeriol; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.093

CH$NAME: Chrysoeriol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.063388
CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
CH$LINK: CAS 491-71-4
CH$LINK: CHEMSPIDER 4444263
CH$LINK: PUBCHEM CID:5280666
CH$LINK: INCHIKEY SCZVLDHREVKTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60197687

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.058
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 256
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a59-0690000000-f42c517370ac99fa2b5f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  104.0309 37 43
  107.0125 266 309
  108.0202 24 28
  108.0261 30 35
  122.0029 51 59
  124.0139 63 73
  125.0272 26 30
  132.0316 40 46
  132.8259 33 38
  133.0253 155 180
  134.0361 72 84
  135.0072 33 38
  145.0228 21 24
  148.0075 41 48
  148.0235 34 39
  149.9921 49 57
  150.2055 20 23
  151.0035 292 339
  152.0063 64 74
  154.035 33 38
  155.0554 35 41
  156.0587 46 53
  158.0361 117 136
  159.7458 35 41
  160.0582 24 28
  172.011 35 41
  172.0602 35 41
  174.0415 27 31
  183.04 160 186
  184.054 42 49
  186.0229 38 44
  186.346 26 30
  187.0378 109 127
  188.044 43 50
  192.7781 27 31
  199.0388 117 136
  200.0416 140 163
  211.0424 210 244
  212.0456 40 46
  213.0121 41 48
  227.0322 398 462
  227.063 60 70
  228.0472 40 46
  228.5806 23 27
  239.0357 54 63
  243.0366 25 29
  243.4838 28 33
  255.0274 251 292
  255.0456 36 42
  256.0385 860 999
  256.0816 34 39
  256.1112 33 38
  283.0223 91 106
  284.0322 654 760
  284.0705 28 33
  284.0908 39 45
  284.122 22 26
//