ACCESSION: MSBNK-AAFC-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$EXACT_MASS: 609.29511
CH$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: INCHIKEY HEFIYUQVAZFDEE-NASJTFDLSA-N
CH$LINK: CAS 511-07-9
CH$LINK: PUBCHEM CID:7067483
CH$LINK: CHEMSPIDER 5422629
CH$LINK: KNAPSACK C00011232
CH$LINK: COMPTOX DTXSID60862080

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$CHROMATOGRAPHY: RETENTION_TIME 2.85
AC$CHROMATOGRAPHY: NAPS_RTI 778
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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0ab9-1790000000-3cf902ce6558c5e9cc7a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0548 C7H7+ 6.19
  98.0605 C5H8N1O1+ 4.67
  120.0807 C8H10N1+ -0.7
  167.0726 C12H9N1+ -2.14
  180.0808 C13H10N1+ 0.09
  181.0888 C13H11N1+ 1.05
  182.0973 C13H12N1+ 4.74
  187.1227 C12H15N2+ -1.52
  190.0653 C14H8N1+ 0.88
  191.0727 C14H9N1+ -1.35
  192.0807 C14H10N1+ -0.44
  194.0966 C14H12N1+ 0.84
  207.068 C14H9N1O1+ 0.64
  207.0917 C14H11N2+ 0.1
  208.0759 C14H10N1O1+ 0.99
  208.0986 C14H12N2+ -4.35
  221.107 C15H13N2+ -1.5
  223.1228 C15H15N2+ -0.82
  224.1292 C12H18N1O3+ 4.81
  225.1017 C14H13N2O1+ -2.41
  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
//