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MassBank Record: BML00795

N-methylcorydaldine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00795
RECORD_TITLE: N-methylcorydaldine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 5.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 165
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gb9-0910000000-0a379847444ace795d8a
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  103.0548 122 59
  104.0617 42 20
  105.0696 317 153
  105.0814 30 14
  107.047 104 50
  118.0386 69 33
  119.0494 52 25
  120.0579 95 46
  121.0645 86 41
  131.0495 23 11
  132.0533 22 11
  133.0632 180 87
  134.0714 153 74
  135.0399 164 79
  135.0795 165 79
  137.0934 28 13
  149.0607 43 21
  150.0667 1100 529
  150.1006 43 21
  150.1225 25 12
  163.076 67 32
  163.1013 52 25
  165.0894 2076 999
  165.1257 83 40
  165.1725 21 10
  165.2081 34 16
  178.0811 38 18
  179.0678 27 13
  179.0931 40 19
  188.0667 36 17
  194.1166 86 41
  204.0997 68 33
  206.0778 100 48
  207.0857 50 24
  222.1127 521 251
//

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