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MassBank Record: BML00148

Rutine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00148
RECORD_TITLE: Rutine; 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 0.724

CH$NAME: Rutine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H30O16
CH$EXACT_MASS: 610.153385
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
CH$LINK: CAS 153-18-4
CH$LINK: CHEMSPIDER 4454825
CH$LINK: PUBCHEM CID:5293655
CH$LINK: INCHIKEY IKGXIBQEEMLURG-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 5.341
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 300
MS$FOCUSED_ION: PRECURSOR_M/Z 609.1461
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0129000000-a885911d21c90c1b70b9
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  101.0698 38 14
  108.0141 22 8
  114.2722 35 13
  121.0292 43 16
  141.0134 26 10
  148.0159 21 8
  151.0015 194 71
  178.9977 167 61
  185.0121 23 8
  186.0244 23 8
  198.2929 32 12
  211.0445 23 8
  215.1145 31 11
  226.0276 26 10
  227.0481 25 9
  242.0169 70 26
  243.036 45 16
  255.0305 209 77
  269.9853 39 14
  270.0131 40 15
  270.0274 23 8
  271.0237 357 131
  271.0795 30 11
  272.0386 45 16
  272.079 35 13
  283.0272 26 10
  298.0448 29 11
  299.0189 60 22
  300.0283 2728 999
  300.0917 35 13
  300.1108 53 19
  300.1337 25 9
  300.1868 35 13
  300.4961 31 11
  300.5298 22 8
  300.6242 21 8
  300.8778 20 7
  301.0348 1187 435
  301.0921 70 26
  301.1903 30 11
  301.7284 24 9
  320.3053 21 8
  383.4528 21 8
  507.9968 29 11
  527.4926 34 12
  536.2878 38 14
  609.1424 217 79
//

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