MassBank Record: AC000340

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Ergocryptine; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 575.31077000000004773028194904327392578125
CH$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: CAS 511-09-1
CH$LINK: CHEMSPIDER 118591
CH$LINK: COMPTOX DTXSID70893244
CH$LINK: INCHIKEY YDOTUXAWKBPQJW-NSLWYYNWSA-N
CH$LINK: KNAPSACK C00001721
CH$LINK: PUBCHEM CID:134551

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 722
AC$CHROMATOGRAPHY: RETENTION_TIME 2.75
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0adi-0190000000-bf6613f44d75d7c8f116
PK$ANNOTATION: 180.0806 C13H10N1+ -1.02
  208.0757 C14H10N1O1+ 0.03
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
//