ACCESSION: MSBNK-AAFC-AC000346
RECORD_TITLE: Ergotamine; 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$NAME: Ergotamine
CH$NAME: Ergotamin
CH$NAME: ergotaminum
CH$NAME: 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₃H₃₅N₅O₅
CH$EXACT_MASS: 581.26381
CH$SMILES: 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$IUPAC: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
CH$LINK: INCHIKEY XCGSFFUVFURLIX-VFGNJEKYSA-N
CH$LINK: CAS 379-79-3
CH$LINK: PUBCHEM CID:8223
CH$LINK: CHEMSPIDER 7930
CH$LINK: KNAPSACK C00001724
CH$LINK: COMPTOX DTXSID9043774

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$CHROMATOGRAPHY: RETENTION_TIME 2.7
AC$CHROMATOGRAPHY: NAPS_RTI 688
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 582.2705
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$SPLASH: splash10-0a4i-0490000000-04f17c2bba320a112106
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  120.081 C8H10N1+ 1.8
  167.0729 C12H9N1+ -0.35
  180.0807 C13H10N1+ -0.47
  182.0965 C13H12N1+ 0.35
  190.0651 C14H8N1+ -0.17
  191.0729 C14H9N1+ -0.3
  192.0807 C14H10N1+ -0.44
  194.0968 C14H12N1+ 1.88
  197.1073 C13H13N2+ -0.16
  207.0679 C14H9N1O1+ 0.15
  207.0915 C14H11N2+ -0.87
  208.0757 C14H10N1O1+ 0.03
  208.0989 C14H12N2+ -2.91
  221.1073 C15H13N2+ -0.14
  223.1228 C15H15N2+ -0.82
  225.1022 C14H13N2O1+ -0.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0659 1009797.125 88
  120.0808 919078.75 80
  167.073 456643.4375 39
  180.0808 4450462.5 395
  182.0964 548093.4375 47
  190.0651 468059.46875 40
  191.073 1835005.875 162
  192.0808 2069001.25 183
  194.0964 576677.0 50
  197.1073 486447.9375 42
  207.0679 2206033.5 195
  207.0917 1266919.5 111
  208.0757 11221585.0 999
  208.0995 2172841.25 192
  221.1073 1575817.0 139
  223.123 4401680.0 391
  225.1022 913020.8125 80
//