ACCESSION: MSBNK-AAFC-AC000333
RECORD_TITLE: Ergosine; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: Ergosine
CH$NAME: 12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₀H₃₇N₅O₅
CH$EXACT_MASS: 547.27946
CH$SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
CH$IUPAC: InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
CH$LINK: INCHIKEY NESVMZOPWPCFAU-ZPRCMDFASA-N
CH$LINK: CAS 561-94-4
CH$LINK: PUBCHEM CID:105137
CH$LINK: CHEMSPIDER 94851
CH$LINK: KNAPSACK C00001723
CH$LINK: COMPTOX DTXSID50893989

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.66
AC$CHROMATOGRAPHY: NAPS_RTI 667
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 548.2866
MS$FOCUSED_ION: PRECURSOR_M/Z 548.2862
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$SPLASH: splash10-00kb-0080090000-aadf0c51c201ffab09dd
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  208.0757 C14H10N1O1+ 0.03
  223.1229 C15H15N2+ -0.38
  225.102 C14H13N2O1+ -1.08
  251.1179 C16H15N2O1+ 0.02
  263.1389 C14H19N2O3+ -0.45
  268.1443 C16H18N3O1+ -0.53
  277.0971 C17H13N2O2+ -0.19
  320.1393 C19H18N3O2+ -0.16
  502.2816 C29H36N5O3+ 0.66
  530.2761 C30H36N5O4+ -0.15
  548.2866 C30H38N5O5+ -0.26
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  208.0757 2252963.5 137
  223.123 4381307.0 269
  225.1022 2033786.125 124
  251.1179 948461.0625 57
  263.139 1120238.125 68
  268.1444 9337700.0 574
  277.0972 2678721.25 164
  320.1394 2078819.375 127
  502.2813 829185.75 50
  530.2762 6270613.5 385
  548.2867 16220712.0 999
//