MassBank Record: MSBNK-Washington_State_Univ-BML01551
ACCESSION: MSBNK-Washington_State_Univ-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
//