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MassBank Record: BML00141

Rutine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML00141
RECORD_TITLE: Rutine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 609
MS$FOCUSED_ION: PRECURSOR_M/Z 609.1461
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0001009000-3c353a457d54c7b79225
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  106.2468 23 6
  179.0019 21 5
  181.0857 30 7
  215.0396 24 6
  235.9981 33 8
  243.0256 21 5
  270.0076 22 5
  271.0261 65 16
  272.0281 65 16
  298.9847 31 8
  299.0077 22 5
  299.0325 35 9
  300.0306 412 100
  301.0344 375 91
  301.0528 23 6
  305.0044 22 5
  343.6512 26 6
  361.9175 21 5
  387.017 25 6
  428.1306 32 8
  458.2756 35 9
  522.1086 21 5
  580.9456 34 8
  608.1308 170 41
  608.1726 58 14
  609.069 22 5
  609.1456 4111 999
//

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