ACCESSION: MSBNK-Washington_State_Univ-BML00783
RECORD_TITLE: (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde; LC-ESI-QTOF; MS2; CE 10 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 0.773

CH$NAME: (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₅NO₅
CH$EXACT_MASS: 383.173273
CH$SMILES: CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)C=O
CH$IUPAC: InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1
CH$LINK: CHEMSPIDER 10082789
CH$LINK: PUBCHEM CID:11908466
CH$LINK: INCHIKEY CLSKRRFGIZCINS-INIZCTEOSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 5.665
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 384
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0009000000-02211e4cc2871d6b95a3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  281.115 62 6
  282.1208 80 8
  293.1132 367 36
  294.1208 322 32
  295.0992 71 7
  295.129 61 6
  307.0975 128 13
  310.1171 261 26
  313.1386 139 14
  313.1457 194 19
  322.1068 51 5
  323.0928 111 11
  323.1284 53 5
  324.1569 179 18
  325.139 543 54
  326.1131 121 12
  334.1417 79 8
  335.1437 94 9
  336.1175 160 16
  338.1098 127 13
  341.135 614 61
  350.1395 83 8
  351.1436 123 12
  352.1494 119 12
  353.1352 3358 334
  353.202 67 7
  354.1268 86 9
  356.1822 135 13
  366.1662 3009 299
  366.257 57 6
  369.1551 257 26
  384.178 10056 999
//