ACCESSION: MSBNK-AAFC-AC000339
RECORD_TITLE: Ergocryptine; 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$NAME: Ergocryptine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.75
AC$CHROMATOGRAPHY: NAPS_RTI 722
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 268.1443
MS$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$SPLASH: splash10-06di-0090000000-4808a5b05d7970ef146d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  197.1073 C13H13N2+ -0.16
  208.0757 C14H10N1O1+ 0.03
  223.1228 C15H15N2+ -0.82
  225.1021 C14H13N2O1+ -0.63
  251.1177 C16H15N2O1+ -0.77
  268.1443 C16H18N3O1+ -0.53
  277.1324 C16H15N5+ 0.74
  291.1702 C16H23N2O3+ -0.42
  305.1282 C19H17N2O2+ -0.84
  348.1703 C21H22N3O2+ -1.02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0659 603816.625 33
  197.1073 1586609.125 89
  208.0757 8671037.0 492
  223.123 9649489.0 548
  225.1022 8512253.0 483
  251.1179 957552.4375 53
  268.1444 17556940.0 999
  277.1322 916634.9375 51
  291.1703 1588612.625 89
  305.1285 2984572.25 168
  348.1707 2321911.0 131
//