MassBank Record: MSBNK-Washington_State_Univ-BML00022
ACCESSION: MSBNK-Washington_State_Univ-BML00022
RECORD_TITLE: 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one; 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 1.159
CH$NAME: 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H15NO3
CH$EXACT_MASS: 257.105193
CH$SMILES: CC1(C=CC2=C(O1)C3=C(C=CC(=C3)OC)NC2=O)C
CH$IUPAC: InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17)
CH$LINK: CHEMSPIDER
563381
CH$LINK: PUBCHEM
CID:648601
CH$LINK: INCHIKEY
IXRKDGGGFFCRIR-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.513
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 258
MS$FOCUSED_ION: PRECURSOR_M/Z 258.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0290000000-3596817eebf982cb7ab4
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
101.947 64 33
109.0645 65 34
122.0599 67 35
123.0671 28 15
135.0431 41 21
150.056 41 21
160.0735 75 39
160.0854 35 18
162.0566 37 19
173.0454 39 20
174.0623 29 15
174.0876 39 20
176.032 42 22
176.0718 54 28
178.0503 39 20
180.0738 21 11
186.0551 26 14
186.0898 22 11
188.0701 231 120
188.1022 26 14
192.0652 75 39
197.0815 100 52
198.0565 105 55
198.0911 61 32
200.0694 40 21
201.0357 24 13
201.0465 23 12
202.0838 33 17
202.122 33 17
204.0655 476 248
212.0988 61 32
212.1133 35 18
214.0486 23 12
215.0926 43 22
216.0649 670 349
216.0711 25 13
216.0981 263 137
222.0916 78 41
225.0774 71 37
228.0672 76 40
229.072 41 21
230.0748 23 12
230.0834 33 17
230.1197 155 81
240.1029 377 196
240.1374 23 12
242.0844 20 10
243.0909 223 116
258.1121 1917 999
258.1465 23 12
258.1624 70 36
258.1939 29 15
//