ACCESSION: MSBNK-AAFC-AC000340
RECORD_TITLE: Ergocryptine; 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$NAME: Ergocryptine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.75
AC$CHROMATOGRAPHY: NAPS_RTI 722
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 208.0757
MS$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$SPLASH: splash10-0adi-0190000000-bf6613f44d75d7c8f116
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0806 C13H10N1+ -1.02
  181.1336 C10H17N2O1+ 0.3
  192.0806 C14H10N1+ -0.96
  197.1072 C13H13N2+ -0.67
  208.0757 C14H10N1O1+ 0.03
  208.0978 C11H14N1O3+ 4.72
  211.144 C11H19N2O2+ -0.51
  221.1075 C15H13N2+ 0.76
  223.1228 C15H15N2+ -0.82
  225.102 C14H13N2O1+ -1.08
  237.102 C15H13N2O1+ -1.02
  251.1176 C16H15N2O1+ -1.17
  268.1442 C16H18N3O1+ -0.9
  277.1333 C18H17N2O1+ -0.89
  305.128 C19H17N2O2+ -1.49
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0659 721045.125 54
  180.0808 1976841.625 151
  181.1335 505626.34375 37
  192.0808 828068.875 62
  197.1073 1850775.625 141
  208.0757 13004643.0 999
  208.0968 742115.0 56
  211.1441 673033.4375 50
  221.1073 635979.3125 47
  223.123 11019820.0 846
  225.1022 7188311.5 551
  237.1022 667693.3125 50
  251.1179 452732.3125 33
  268.1444 3753554.25 287
  277.1335 1203649.5 91
  305.1285 724002.25 54
//