ACCESSION: MSBNK-Washington_State_Univ-BML00798
RECORD_TITLE: 8-Benzylcanadine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-0059-0901700000-0a5357d3c989b1df30b5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  149.0555 70 30
  161.0573 89 39
  174.054 36 16
  176.0685 2303 999
  176.1075 80 35
  234.103 27 12
  237.0819 26 11
  265.104 24 10
  265.1228 103 45
  308.1263 47 20
  322.114 132 57
  324.1193 31 13
  338.136 308 134
  413.1711 27 12
  430.1984 2033 882
//