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MassBank Record: BML00809

8-Benzylcanadine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00809
RECORD_TITLE: 8-Benzylcanadine; 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 1.170

CH$NAME: 8-Benzylcanadine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H27NO4
CH$EXACT_MASS: 429.194008
CH$SMILES: COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2CC6=CC=CC=C6)OCO5)C=C1)OC
CH$IUPAC: InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3
CH$LINK: CAS 61065-16-5
CH$LINK: CHEMSPIDER 285420
CH$LINK: PUBCHEM CID:322372
CH$LINK: INCHIKEY SKWMDAJIQZJZKL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90313999

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 8.575
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 176
MS$FOCUSED_ION: PRECURSOR_M/Z 430.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-90cd5daea47ba179a4a3
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  103.0545 95 19
  105.0635 29 6
  105.0736 32 7
  118.0641 100 20
  119.0486 102 21
  120.0832 32 7
  131.0474 88 18
  146.0604 56 11
  148.0524 41 8
  149.0583 181 37
  161.0563 62 13
  174.0493 25 5
  174.0591 59 12
  176.0691 4904 999
  176.1031 120 24
  176.1146 80 16
  176.1271 60 12
  176.1442 29 6
  176.1896 67 14
  176.2366 25 5
  177.0927 26 5
  188.0668 31 6
  189.0721 27 6
  189.0861 26 5
  207.0809 25 5
  233.0955 26 5
  234.1037 87 18
  235.071 29 6
  247.0659 41 8
  248.0774 28 6
  250.0926 84 17
  261.0866 34 7
  265.107 108 22
  275.074 44 9
  279.0872 25 5
  289.0781 28 6
  293.1064 64 13
  294.1101 64 13
  304.1046 38 8
  307.0966 79 16
  308.1219 58 12
  308.1439 28 6
  310.1434 33 7
  322.106 85 17
  324.1216 137 28
  338.1353 226 46
  400.1557 28 6
  430.1922 32 7
//

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