ACCESSION: MSBNK-Washington_State_Univ-BML01800
RECORD_TITLE: 4-Hydroxy-2',3,4',6'-tetramethoxychalcone; 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 1.058

CH$NAME: 4-Hydroxy-2',3,4',6'-tetramethoxychalcone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₀O₆
CH$EXACT_MASS: 344.125988
CH$SMILES: COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC
CH$IUPAC: InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+
CH$LINK: CHEMSPIDER 8150356
CH$LINK: PUBCHEM CID:9974764
CH$LINK: INCHIKEY BAHHZVVNFAOLAZ-SOFGYWHQSA-N

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 7.788
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 298
MS$FOCUSED_ION: PRECURSOR_M/Z 343.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0kgk-0290000000-460adab26a3119d3e8e4
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  105.0353 83 70
  119.6895 22 19
  120.0196 30 25
  121.0298 39 33
  125.8538 20 17
  127.6907 23 19
  132.0207 189 159
  133.0291 312 263
  135.052 30 25
  136.0151 29 24
  138.0292 61 51
  147.0415 23 19
  149.0255 75 63
  153.0489 40 34
  153.0573 101 85
  155.0457 22 19
  160.0147 200 169
  162.0273 26 22
  163.037 36 30
  165.0296 84 71
  166.0416 113 95
  167.0506 23 19
  177.0537 95 80
  182.0331 47 40
  182.0425 38 32
  183.0454 129 109
  184.0506 34 29
  185.0587 23 19
  189.029 24 20
  193.0242 78 66
  194.033 40 34
  195.0452 65 55
  197.0632 45 38
  198.0237 22 19
  198.0759 22 19
  199.0392 93 78
  205.0282 32 27
  207.0506 36 30
  208.0449 30 25
  210.028 107 90
  210.0382 35 30
  211.0399 379 320
  211.0731 22 19
  213.0553 33 28
  214.0628 43 36
  221.0175 63 53
  222.0323 278 235
  222.0537 23 19
  223.0388 48 41
  224.0464 88 74
  225.0574 141 119
  226.0309 106 89
  226.0618 38 32
  227.0337 437 369
  235.0438 48 41
  236.0426 59 50
  236.0614 32 27
  237.0646 33 28
  238.0044 22 19
  238.0256 127 107
  239.0329 225 190
  239.0541 21 18
  239.0785 21 18
  240.0449 57 48
  241.0471 158 133
  242.0584 131 111
  249.0173 46 39
  252.0401 32 27
  253.0505 654 552
  253.071 40 34
  253.0916 24 20
  253.1245 25 21
  254.0582 213 180
  255.03 909 767
  255.072 73 62
  255.0949 25 21
  255.1123 21 18
  257.0822 86 73
  257.0994 22 19
  266.0235 166 140
  267.0311 176 149
  268.0374 37 31
  269.0459 115 97
  269.085 33 28
  270.0531 339 286
  280.0375 44 37
  281.0459 166 140
  282.0571 91 77
  283.0237 690 582
  283.0809 30 25
  285.0775 208 176
  290.9901 44 37
  297.0367 132 111
  297.0521 22 19
  297.0728 43 36
  298.0467 1184 999
  298.0971 54 46
  298.1229 31 26
  313.0728 80 68
  328.0919 72 61
  329.791 25 21
//