ACCESSION: MSBNK-AAFC-AC000354
RECORD_TITLE: Ergocristine; 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$NAME: Ergocristine
CH$NAME: 12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-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$IUPAC: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
CH$LINK: INCHIKEY HEFIYUQVAZFDEE-MKTPKCENSA-N
CH$LINK: CAS 511-08-0
CH$LINK: PUBCHEM CID:31116
CH$LINK: CHEMSPIDER 28873
CH$LINK: KNAPSACK C00001720
CH$LINK: COMPTOX DTXSID40891858

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$CHROMATOGRAPHY: RETENTION_TIME 2.78
AC$CHROMATOGRAPHY: NAPS_RTI 738
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 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$SPLASH: splash10-06fr-0091000000-7657571c9beb14ec14cf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0807 C13H10N1+ -0.47
  197.1073 C13H13N2+ -0.16
  208.0757 C14H10N1O1+ 0.03
  223.1228 C15H15N2+ -0.82
  225.1021 C14H13N2O1+ -0.63
  243.1123 C14H15N2O2+ -2.07
  245.1283 C14H17N2O2+ -0.64
  251.1181 C16H15N2O1+ 0.82
  268.1443 C16H18N3O1+ -0.53
  277.1333 C18H17N2O1+ -0.89
  305.1282 C19H17N2O2+ -0.84
  320.1756 C20H22N3O1+ -0.46
  325.1547 C19H21N2O3+ 0.09
  348.1706 C21H22N3O2+ -0.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0659 1951970.375 54
  180.0808 1167926.5 32
  197.1073 3635104.25 102
  208.0757 20189958.0 573
  223.123 22537888.0 640
  225.1022 19474372.0 553
  243.1128 1252333.25 34
  245.1285 2427076.0 68
  251.1179 2204817.75 61
  268.1444 35148276.0 999
  277.1335 2174394.25 60
  305.1285 5495019.5 155
  320.1757 1294093.125 35
  325.1547 3817345.25 107
  348.1707 4728066.5 133
//