ACCESSION: MSBNK-Washington_State_Univ-BML01399
RECORD_TITLE: 3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one; 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 0.973

CH$NAME: 3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₉N₇O
CH$EXACT_MASS: 407.243359
CH$SMILES: C1CCN(C1)C2=NC(=NC(=N2)N3CC4CC(C3)C5=CC=CC(=O)N5C4)N6CCCC6
CH$IUPAC: InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2
CH$LINK: CHEMSPIDER 2174631
CH$LINK: PUBCHEM CID:2900693
CH$LINK: INCHIKEY NZPAMSHQYRPUFB-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 7.117
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 261
MS$FOCUSED_ION: PRECURSOR_M/Z 408.2507
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08fr-0390300000-6da9a24337b3ee7e30ff
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  117.0567 25 14
  122.0707 459 249
  142.064 28 15
  149.0803 94 51
  153.1127 29 16
  160.0753 514 279
  165.1138 44 24
  192.1209 44 24
  207.1357 26 14
  218.139 186 101
  219.1384 21 11
  235.1678 24 13
  247.1653 155 84
  249.1811 853 463
  249.2299 29 16
  259.1635 92 50
  261.1812 1840 999
  261.2286 78 42
  287.1943 26 14
  313.209 25 14
  366.198 29 16
  406.2302 65 35
  408.2504 1386 753
//