ACCESSION: MSBNK-AAFC-AC000335
RECORD_TITLE: Ergosine; 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$NAME: Ergosine
CH$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 40(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$FOCUSED_ION: BASE_PEAK 208.0758
MS$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$SPLASH: splash10-0ab9-0090000000-1d994a4c81f1d2682ae8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0808 C13H10N1+ 0.09
  192.0808 C14H10N1+ 0.08
  197.1074 C13H13N2+ 0.34
  208.0758 C14H10N1O1+ 0.51
  208.0976 C11H14N1O3+ 3.76
  211.1442 C11H19N2O2+ 0.44
  221.1074 C15H13N2+ 0.31
  223.1229 C15H15N2+ -0.38
  225.1021 C14H13N2O1+ -0.63
  237.1025 C15H13N2O1+ 1.09
  249.1021 C16H13N2O1+ -0.57
  251.1178 C16H15N2O1+ -0.37
  263.1391 C14H19N2O3+ 0.31
  268.1444 C16H18N3O1+ -0.16
  277.0972 C17H13N2O2+ 0.17
  292.144 C18H18N3O1+ -1.51
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0659 713631.375 43
  180.0808 2124068.75 131
  192.0808 1356644.875 83
  197.1073 662856.5625 40
  208.0757 15992400.0 999
  208.0968 720960.8125 44
  211.1441 644496.5 39
  221.1073 1804009.75 111
  223.123 14093796.0 880
  225.1022 4990435.5 311
  237.1022 515981.75 31
  249.1022 1064366.25 65
  251.1179 844021.5625 51
  263.139 1385167.0 85
  268.1444 2644753.25 164
  277.0972 805423.875 49
  292.1444 521857.09375 31
//