ACCESSION: MSBNK-AAFC-AC000334
RECORD_TITLE: Ergosine; 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$NAME: Ergosine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.66
AC$CHROMATOGRAPHY: NAPS_RTI 667
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 223.1228
MS$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$SPLASH: splash10-0629-0090000000-c9c2ba2046c70c2606fc
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0808 C13H10N1+ 0.09
  208.0757 C14H10N1O1+ 0.03
  221.1068 C15H13N2+ -2.41
  223.1228 C15H15N2+ -0.82
  225.102 C14H13N2O1+ -1.08
  233.1072 C16H13N2+ -0.57
  249.1021 C16H13N2O1+ -0.57
  251.1176 C16H15N2O1+ -1.17
  263.1389 C14H19N2O3+ -0.45
  268.1443 C16H18N3O1+ -0.53
  277.0971 C17H13N2O2+ -0.19
  292.1441 C18H18N3O1+ -1.17
  320.1392 C19H18N3O2+ -0.47
  502.2817 C29H36N5O3+ 0.86
  530.2762 C30H36N5O4+ 0.04
  548.2865 C30H38N5O5+ -0.44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  180.0808 500839.90625 33
  208.0757 10140103.0 698
  221.1073 548177.1875 36
  223.123 14503359.0 999
  225.1022 6061060.0 416
  233.1073 670752.625 45
  249.1022 929169.5625 63
  251.1179 1431257.375 97
  263.139 2274317.25 155
  268.1444 9971577.0 686
  277.0972 2653241.5 181
  292.1444 1034184.9375 70
  320.1394 1424109.0 97
  502.2813 701696.25 47
  530.2762 743869.875 50
  548.2867 585983.9375 39
//