ACCESSION: MSBNK-Washington_State_Univ-BML01772
RECORD_TITLE: Coumarin 106; 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 1.417

CH$NAME: Coumarin 106
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₉NO₂
CH$EXACT_MASS: 281.141579
CH$SMILES: C1CC2=C(C1)C(=O)OC3=C4CCCN5C4=C(CCC5)C=C23
CH$IUPAC: InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2
CH$LINK: CAS 41175-45-5
CH$LINK: CHEMSPIDER 90670
CH$LINK: PUBCHEM CID:100336
CH$LINK: INCHIKEY LLSRPENMALNOFW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5068285

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 POSITIVE
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 10.438
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 282
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0090000000-c818a578c90552e1bc63
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  210.1167 21 9
  226.1204 227 101
  226.1413 31 14
  253.109 26 12
  253.1449 42 19
  254.1167 351 157
  254.1666 22 10
  280.1306 252 112
  281.1393 531 237
  281.1854 35 16
  282.1474 2240 999
//