ACCESSION: MSBNK-AAFC-AC000341
RECORD_TITLE: Ergocryptine; LC-ESI-ITFT; MS2; CE: 55; 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$NAME: Ergocryptine
CH$NAME: 12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₂H₄₁N₅O₅
CH$EXACT_MASS: 575.31077
CH$SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
CH$IUPAC: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
CH$LINK: INCHIKEY YDOTUXAWKBPQJW-NSLWYYNWSA-N
CH$LINK: CAS 511-09-1
CH$LINK: PUBCHEM CID:134551
CH$LINK: CHEMSPIDER 118591
CH$LINK: KNAPSACK C00001721
CH$LINK: COMPTOX DTXSID70893244

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 55(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$CHROMATOGRAPHY: RETENTION_TIME 2.75
AC$CHROMATOGRAPHY: NAPS_RTI 722
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 208.0756
MS$FOCUSED_ION: PRECURSOR_M/Z 576.3175
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$SPLASH: splash10-0a4i-0490000000-c175e83aa85e8d8d54cd
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  167.0728 C12H9N1+ -0.95
  178.065 C13H8N1+ -0.74
  180.0806 C13H10N1+ -1.02
  182.0966 C13H12N1+ 0.9
  191.0729 C14H9N1+ -0.3
  192.0806 C14H10N1+ -0.96
  194.0967 C14H12N1+ 1.36
  197.1073 C13H13N2+ -0.16
  207.0678 C14H9N1O1+ -0.33
  207.0915 C14H11N2+ -0.87
  208.0756 C14H10N1O1+ -0.45
  208.0988 C14H12N2+ -3.39
  211.1441 C11H19N2O2+ -0.04
  221.1073 C15H13N2+ -0.14
  223.1228 C15H15N2+ -0.82
  225.1021 C14H13N2O1+ -0.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0659 868138.3125 62
  167.073 575281.0625 40
  178.0651 441293.25 31
  180.0808 6948852.0 506
  182.0964 617191.3125 44
  191.073 1368412.25 98
  192.0808 2181972.5 158
  194.0964 677824.9375 48
  197.1073 1384067.25 99
  207.0679 1792940.0 129
  207.0917 1307900.5 94
  208.0757 13705110.0 999
  208.0995 2690729.0 195
  211.1441 637453.5 45
  221.1073 973128.5 70
  223.123 6009317.0 437
  225.1022 2281568.75 165
//