MassBank Record: AC000326



 Chanoclavine-I; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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