MassBank Record: MSBNK-Washington_State_Univ-BML01859
ACCESSION: MSBNK-Washington_State_Univ-BML01859
RECORD_TITLE: Robinetin trimethyl ether; 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 1.178
CH$NAME: Robinetin trimethyl ether
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16O7
CH$EXACT_MASS: 344.089603
CH$SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O
CH$IUPAC: InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3
CH$LINK: CHEMSPIDER
4862304
CH$LINK: PUBCHEM
CID:6250403
CH$LINK: INCHIKEY
NJNGYVOYOVPWBB-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.669
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 242
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01vx-0191000000-89baa243d7e391a9a7d9
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
101.9472 33 10
108.0193 43 12
109.0263 67 19
116.0263 37 11
121.0271 33 10
127.2709 48 14
130.0427 90 26
135.0061 220 64
145.0294 34 10
147.3751 65 19
148.0151 21 6
149.027 21 6
154.0472 21 6
156.0691 34 10
158.0355 433 125
160.0075 29 8
161.9969 36 10
163.0097 36 10
170.0332 42 12
172.019 31 9
173.0215 25 7
176.0165 22 6
182.0408 31 9
183.0438 30 9
184.0541 60 17
185.0221 62 18
186.0293 368 107
187.042 61 18
193.0066 24 7
195.0322 31 9
195.0487 22 6
197.0283 40 12
197.073 22 6
198.03 111 32
199.0407 26 8
211.0371 85 25
211.0581 24 7
212.0491 50 14
213.0499 22 6
214.0264 1799 521
214.0699 30 9
214.0943 34 10
214.1578 26 8
225.0204 24 7
225.0537 22 6
226.0253 327 95
227.0338 77 22
228.0401 27 8
229.0436 39 11
230.0184 24 7
237.017 40 12
239.0273 57 17
239.0446 26 8
240.0375 58 17
241.0197 29 8
241.0413 71 21
241.0568 45 13
242.0232 3447 999
242.0626 172 50
242.0861 64 19
242.1116 46 13
242.1609 50 14
242.1956 26 8
242.2323 30 9
242.2887 28 8
242.3736 23 7
242.4179 27 8
242.5259 26 8
242.5902 21 6
242.656 20 6
242.7208 25 7
242.8512 20 6
242.887 33 10
243.023 100 29
243.0453 39 11
251.4387 30 9
253.0234 25 7
254.0123 126 37
254.0276 63 18
255.0247 131 38
255.0587 44 13
256.0423 56 16
257.0422 278 81
267.0291 36 10
269.0479 24 7
269.9629 23 7
270.0154 1889 547
270.0697 97 28
270.1274 23 7
270.1704 28 8
281.0063 96 28
281.0508 23 7
282.0134 197 57
282.0308 28 8
282.0526 36 10
284.0343 146 42
284.9984 29 8
285.0396 2034 589
285.0816 168 49
285.1158 45 13
285.1457 25 7
285.1968 25 7
285.2391 21 6
285.3315 28 8
286.1414 30 9
289.465 21 6
295.0745 58 17
297.0112 32 9
297.0352 43 12
298.021 109 32
299.0633 95 28
309.0438 73 21
312.0276 47 14
313.0334 1394 404
313.1021 54 16
313.1235 64 19
313.1963 23 7
327.0525 49 14
//