MassBank Record: BML01551

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3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01551
RECORD_TITLE: 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile; 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 0.946

CH$NAME: 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H16N2O3
CH$EXACT_MASS: 272.116092
CH$SMILES: CN(CCC#N)CC1=CC(=O)OC2=C1C=CC(=C2)OC
CH$IUPAC: InChI=1S/C15H16N2O3/c1-17(7-3-6-16)10-11-8-15(18)20-14-9-12(19-2)4-5-13(11)14/h4-5,8-9H,3,7,10H2,1-2H3
CH$LINK: CHEMSPIDER 3520425
CH$LINK: PUBCHEM CID:4315245
CH$LINK: INCHIKEY FMDMLXZPCLVWSQ-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 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 6.978
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 232
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0690000000-eeedb71411b6ecb81756
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  102.0454 46 17
  105.066 23 9
  108.0416 61 23
  121.061 24 9
  133.0577 20 7
  133.0649 27 10
  133.0713 21 8
  135.079 21 8
  144.0809 23 9
  145.0646 113 42
  147.0814 136 50
  150.0944 30 11
  161.0587 346 128
  163.0783 24 9
  173.0584 163 60
  173.0764 30 11
  175.0747 751 278
  176.0709 57 21
  177.0542 146 54
  178.0853 118 44
  188.1062 30 11
  189.0539 222 82
  189.0753 76 28
  190.0747 40 15
  190.089 77 28
  191.0695 154 57
  203.0707 42 16
  204.101 635 235
  204.1395 38 14
  217.0723 21 8
  232.0962 2700 999
  232.1335 152 56
  232.1599 42 16
  232.2357 27 10
  245.1265 32 12
  273.1259 25 9
//