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MassBank Record: BML00035

9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: 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
//

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