MassBank Record: AC000361

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Ergocristinine; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

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

ACCESSION: AC000361
RECORD_TITLE: Ergocristinine; 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$NAME: Ergocristinine
CH$NAME: (8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C35H39N5O5
CH$EXACT_MASS: 609.2951100000000224099494516849517822265625
CH$SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
CH$IUPAC: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1
CH$LINK: CAS 511-07-9
CH$LINK: CHEMSPIDER 5422629
CH$LINK: COMPTOX DTXSID60862080
CH$LINK: INCHIKEY HEFIYUQVAZFDEE-NASJTFDLSA-N
CH$LINK: KNAPSACK C00011232
CH$LINK: PUBCHEM CID:7067483

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 778
AC$CHROMATOGRAPHY: RETENTION_TIME 2.85
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 208.0759
MS$FOCUSED_ION: PRECURSOR_M/Z 610.3018
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$SPLASH: splash10-0ab9-1790000000-3cf902ce6558c5e9cc7a
PK$ANNOTATION: 91.0548 C7H7+ 6.19
  180.0808 C13H10N1+ 0.09
  207.0917 C14H11N2+ 0.1
  277.1322 C16H15N5+ 0.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  70.0659 534073.25 168
  91.0542 427258.1875 134
  98.06 126502.1328125 39
  120.0808 589675.625 186
  167.073 289735.03125 91
  180.0808 1937775.75 615
  181.0886 108351.375 33
  182.0964 232414.453125 72
  187.123 242524.765625 76
  190.0651 105280.5078125 32
  191.073 1049319.625 332
  192.0808 951895.3125 301
  194.0964 225310.9375 70
  207.0679 905974.9375 287
  207.0917 293539.875 92
  208.0757 3145367.0 999
  208.0995 451265.4375 142
  221.1073 604084.625 191
  223.123 1276147.75 404
  224.1281 101099.6328125 31
  225.1022 123818.2890625 38
  277.1322 209413.59375 65
//