ACCESSION: MSBNK-AAFC-AC000326
RECORD_TITLE: Chanoclavine-I; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 257.1648
MS$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$SPLASH: splash10-0a4i-1690000000-8ad5b39f7899fa835d5b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  144.0805 C10H10N1+ -1.97
  156.0808 C11H10N1+ 0.1
  168.0804 C12H10N1+ -2.28
  184.1003 C12H12N2+ 4.31
  185.1074 C12H13N2+ 0.37
  193.0882 C14H11N1+ -2.12
  198.1277 C14H16N1+ -0.2
  208.1118 C15H14N1+ -1.38
  210.1274 C15H16N1+ -1.62
  226.1224 C15H16N1O1+ -1.11
  239.1537 C16H19N2+ -2.46
  257.1648 C16H21N2O1+ -0.19
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.8087 1584.00537109375 50
  57.0278 1541.986572265625 48
  58.5704 1632.8743896484375 51
  61.7082 1897.5848388671875 60
  67.9008 1753.404052734375 55
  70.341 1835.801513671875 58
  72.9736 1755.0018310546875 55
  144.0808 2509.6279296875 79
  156.0808 11704.7802734375 375
  168.0808 16393.33984375 527
  184.0995 2662.79931640625 84
  185.1073 12825.4482421875 412
  193.0886 2565.804443359375 81
  198.1277 9871.17578125 316
  201.981 1817.918212890625 57
  206.6315 2071.310546875 65
  208.1121 21687.52734375 697
  210.1277 3560.139892578125 113
  226.1226 4034.821533203125 128
  239.1543 11510.2529296875 369
  249.3471 2034.354248046875 64
  257.1649 31047.26171875 999
//