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MassBank Record: BML00022

9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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