MassBank Record: MSBNK-Washington_State_Univ-BML00035
ACCESSION: MSBNK-Washington_State_Univ-BML00035
RECORD_TITLE: 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.513
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 122
MS$FOCUSED_ION: PRECURSOR_M/Z 258.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0920000000-69b1c77ea209496c60c7
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
101.9451 54 128
104.043 27 64
105.0587 29 69
107.047 20 48
117.057 161 383
120.0459 103 245
122.0591 420 999
127.0464 58 138
130.0633 35 83
132.0431 45 107
133.0505 58 138
141.0556 28 67
144.0763 24 57
145.057 62 147
152.0647 21 50
153.0557 44 105
154.0664 135 321
155.0287 44 105
155.071 22 52
157.0517 41 98
158.0576 99 235
160.0366 33 78
160.0753 84 200
161.0457 84 200
168.0803 60 143
169.0473 21 50
169.0878 75 178
170.0595 172 409
171.0687 22 52
172.0332 30 71
172.0808 24 57
173.0419 66 157
173.0498 132 314
173.0851 32 76
179.0739 40 95
180.0565 22 52
182.0575 79 188
185.0462 101 240
186.0525 125 297
187.0631 41 98
188.0696 25 59
196.0717 53 126
197.0829 228 542
198.0551 110 262
199.0595 57 136
200.0676 187 445
200.1013 22 52
201.0409 102 243
204.0651 58 138
207.0596 23 55
213.0456 27 64
214.0513 28 67
214.0781 21 50
215.0913 41 98
216.0644 21 50
224.0644 21 50
227.0622 37 88
228.0656 182 433
242.0785 137 326
243.081 31 74
//