ACCESSION: MSBNK-AAFC-AC000325
RECORD_TITLE: Chanoclavine-I; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Claviceps purpurea sclerotia

CH$NAME: Chanoclavine-I
CH$NAME: Isochanoclavin
CH$NAME: (E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₆H₂₀N₂O
CH$EXACT_MASS: 256.15757
CH$SMILES: C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO
CH$IUPAC: InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1
CH$LINK: INCHIKEY SAHHMCVYMGARBT-HEESEWQSSA-N
CH$LINK: CAS 2390-99-0
CH$LINK: PUBCHEM CID:5281381
CH$LINK: CHEMSPIDER 4444739
CH$LINK: KNAPSACK C00001707
CH$LINK: COMPTOX DTXSID50893242

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 2.37
AC$CHROMATOGRAPHY: NAPS_RTI 533
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 257.1646
MS$FOCUSED_ION: PRECURSOR_M/Z 257.1643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a4i-0290000000-5a966110c58c4ceff262
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  156.0808 C11H10N1+ 0.1
  168.0805 C12H10N1+ -1.69
  183.092 C12H11N2+ 1.75
  185.107 C12H13N2+ -1.79
  198.1276 C14H16N1+ -0.71
  208.1121 C15H14N1+ 0.06
  226.1224 C15H16N1O1+ -1.11
  239.1543 C16H19N2+ 0.05
  257.1646 C16H21N2O1+ -0.97
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  156.0808 3757.312744140625 45
  168.0808 11442.984375 141
  183.0917 3340.087890625 40
  185.1073 10244.6572265625 126
  198.1277 4811.828125 59
  208.1121 25150.345703125 312
  226.1226 4477.95166015625 54
  239.1543 21938.994140625 272
  257.1649 80102.046875 999
//