MassBank Record: MSBNK-Washington_State_Univ-BML00133
ACCESSION: MSBNK-Washington_State_Univ-BML00133
RECORD_TITLE: Rutine; LC-ESI-QTOF; MS2; CE 10 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$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CAS
153-18-4
CH$LINK: CHEMSPIDER
ID4444362
CH$LINK: PUBCHEM
CID:5280805
CH$LINK: INCHIKEY
IKGXIBQEEMLURG-NVPNHPEKSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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-0000009000-dda5723b770c845d7aab
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
103.0999 95 18
133.5309 38 7
142.5755 30 6
211.8614 60 11
246.5117 48 9
283.0407 32 6
296.2994 40 7
298.0022 52 10
299.0269 38 7
300.012 40 7
300.0362 83 15
301.0323 125 23
355.2659 28 5
362.5073 78 14
362.9855 41 8
449.1192 27 5
503.4865 32 6
549.0647 28 5
608.1176 96 18
608.1438 175 32
609.0454 46 9
609.144 5405 999
//