ACCESSION: MSBNK-AAFC-AC000336
RECORD_TITLE: Ergosine; 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$NAME: Ergosine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.66
AC$CHROMATOGRAPHY: NAPS_RTI 667
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 208.0757
MS$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$SPLASH: splash10-0a4i-0390000000-a7777860a74afe2d11c1
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  86.097 C5H12N1+ 6.55
  167.0726 C12H9N1+ -2.14
  180.0806 C13H10N1+ -1.02
  182.0968 C13H12N1+ 2.0
  190.0654 C14H8N1+ 1.41
  191.0729 C14H9N1+ -0.3
  192.0807 C14H10N1+ -0.44
  194.0968 C14H12N1+ 1.88
  197.1073 C13H13N2+ -0.16
  207.0681 C14H9N1O1+ 1.12
  207.0917 C14H11N2+ 0.1
  208.0757 C14H10N1O1+ 0.03
  208.0989 C14H12N2+ -2.91
  221.1071 C15H13N2+ -1.05
  223.1228 C15H15N2+ -0.82
  225.1022 C14H13N2O1+ -0.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0659 771364.1875 66
  86.0964 448469.75 38
  167.073 469254.84375 40
  180.0808 4598187.0 403
  182.0964 665127.0 57
  190.0651 388477.0625 33
  191.073 1526638.875 133
  192.0808 2358504.25 206
  194.0964 646901.8125 55
  197.1073 487349.71875 41
  207.0679 1967112.25 172
  207.0917 1084813.0 94
  208.0757 11368262.0 999
  208.0995 2437484.5 213
  221.1073 1898563.0 166
  223.123 5354387.5 469
  225.1022 1108469.375 96
//