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MassBank Record: BML00806

N-methylcorydaldine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00806
RECORD_TITLE: N-methylcorydaldine; 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 0.796

CH$NAME: N-methylcorydaldine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H15NO3
CH$EXACT_MASS: 221.105193
CH$SMILES: CN1CCC2=CC(=C(C=C2C1=O)OC)OC
CH$IUPAC: InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3
CH$LINK: CAS 6514-05-2
CH$LINK: CHEMSPIDER 268700
CH$LINK: PUBCHEM CID:303906
CH$LINK: INCHIKEY BDIZBBGNYDRCCA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80307685

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 5.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 135
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-1070-0900000000-4a21f6c73f4a321d9a8a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  102.045 133 249
  103.054 475 889
  103.0819 24 45
  104.0626 160 299
  105.0316 56 105
  105.0671 254 475
  105.0757 73 137
  107.0491 378 707
  117.0294 34 64
  118.0431 168 314
  118.0634 27 51
  119.0491 415 776
  120.0568 230 430
  121.0296 29 54
  121.0642 385 720
  122.069 25 47
  123.0457 25 47
  130.064 39 73
  131.0474 130 243
  132.057 34 64
  132.079 46 86
  133.0258 51 95
  133.0646 105 196
  134.0703 242 453
  135.0438 534 999
  135.0794 25 47
  147.0444 21 39
  148.0477 28 52
  148.0731 134 251
  149.0586 142 266
  149.0791 21 39
  150.0656 226 423
  160.0741 44 82
  163.0449 28 52
  165.0934 57 107
  186.0533 20 37
  188.0671 38 71
  206.088 20 37
//

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