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
//