MassBank Record: MSBNK-Washington_State_Univ-BML01800
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
//