MassBank Record: BML01574

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3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01574
RECORD_TITLE: 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile; 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 0.944

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 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 6.961
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 218
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0290000000-2ff3266cc83d5331a485
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  118.9803 86 70
  138.022 26 21
  147.0444 116 95
  158.7005 25 20
  175.0412 162 132
  187.8623 28 23
  188.0352 171 139
  189.0488 27 22
  190.0864 44 36
  203.0595 662 539
  203.1103 22 18
  203.85 30 24
  210.3641 26 21
  218.0811 1226 999
  218.1159 38 31
  218.136 29 24
  218.1594 21 17
  271.105 97 79
//