ACCESSION: MSBNK-Washington_State_Univ-BML01581
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 0.944

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 6.961
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 203
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1088
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uds-0950000000-42c751a5a043cbd178d6
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  118.0472 23 20
  123.0389 35 30
  132.0215 89 77
  133.0337 48 41
  146.0364 337 290
  147.044 599 516
  147.0796 28 24
  150.0079 32 28
  150.031 38 33
  159.0461 34 29
  160.0445 68 59
  161.0256 28 24
  174.033 20 17
  175.0359 216 186
  175.0627 216 186
  188.0352 876 755
  188.0702 44 38
  188.7448 23 20
  189.056 55 47
  190.0783 36 31
  190.0874 129 111
  198.0607 30 26
  202.053 24 21
  203.0569 1159 999
  203.0986 50 43
  203.1171 23 20
  203.2452 29 25
  216.0658 44 38
  218.0832 317 273
  218.1062 41 35
  252.3574 42 36
  263.8025 27 23
  268.879 45 39
//