ACCESSION: MSBNK-Washington_State_Univ-BML01563
RECORD_TITLE: 3-{[(7-methoxy-2-oxochromen-4-yl)methyl]methylamino}propanenitrile; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 6.978
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 161
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0jea-0900000000-256bb75e9dd94a948147
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  102.0468 336 912
  103.0538 99 269
  105.0686 113 307
  107.0473 91 247
  109.0685 24 65
  115.0533 181 491
  116.0623 57 155
  117.0661 29 79
  117.0708 37 100
  118.0403 177 480
  121.065 266 722
  127.0559 69 187
  128.0578 30 81
  130.0373 31 84
  130.0429 57 155
  131.0474 49 133
  132.0529 32 87
  132.059 95 258
  133.0641 232 630
  133.0874 20 54
  135.0803 111 301
  144.0578 60 163
  144.0786 54 147
  145.0638 247 671
  146.0371 94 255
  146.0605 30 81
  147.0489 29 79
  147.0798 97 263
  148.0535 33 90
  148.0699 26 71
  150.0934 95 258
  160.0507 81 220
  160.0746 46 125
  161.059 368 999
  161.0876 41 111
  162.0506 44 119
  162.0638 22 60
  162.0889 38 103
  163.0747 89 242
  172.0771 39 106
  173.0576 73 198
  173.0821 29 79
  174.0556 55 149
  175.0755 242 657
  176.112 21 57
  177.0527 52 141
  178.0871 56 152
  189.0748 107 290
  204.1018 88 239
//