ACCESSION: MSBNK-Washington_State_Univ-BML01783
RECORD_TITLE: Coumarin 106; 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 1.417

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 10.438
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 226
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0390000000-58f7262a246753079fc0
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  128.0576 23 28
  160.0739 99 121
  161.0789 34 42
  167.0719 40 49
  168.0816 33 40
  170.0948 58 71
  181.0923 22 27
  182.0937 55 67
  183.0972 26 32
  184.1117 72 88
  186.092 54 66
  187.0924 28 34
  194.0925 38 47
  196.1116 29 36
  197.0874 22 27
  198.0888 68 83
  198.1257 116 142
  208.1134 21 26
  209.1156 21 26
  210.0916 66 81
  210.1273 59 72
  211.1347 21 26
  224.1061 87 107
  224.1417 49 60
  225.1152 29 36
  226.1223 815 999
  226.1622 83 102
  237.1087 21 26
  238.087 24 29
  252.104 30 37
  252.1378 79 97
  253.1077 29 36
  253.1428 35 43
  254.1152 126 154
  280.1322 146 179
  281.1357 75 92
  282.1483 102 125
//