ACCESSION: MSBNK-AAFC-AC000344
RECORD_TITLE: Ergotamine; 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$NAME: Ergotamine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.7
AC$CHROMATOGRAPHY: NAPS_RTI 688
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 223.1229
MS$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$SPLASH: splash10-0629-0090000000-50bfb36f0bd1e63448c6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0806 C13H10N1+ -1.02
  197.1074 C13H13N2+ 0.34
  208.0757 C14H10N1O1+ 0.03
  221.107 C15H13N2+ -1.5
  223.1229 C15H15N2+ -0.38
  225.1021 C14H13N2O1+ -0.63
  233.1074 C16H13N2+ 0.29
  245.1283 C14H17N2O2+ -0.64
  249.1022 C16H13N2O1+ -0.17
  251.1179 C16H15N2O1+ 0.02
  268.1443 C16H18N3O1+ -0.53
  277.0972 C17H13N2O2+ 0.17
  292.1443 C18H18N3O1+ -0.49
  297.1232 C17H17N2O3+ -0.56
  314.1508 C19H22O4+ -1.48
  320.1393 C19H18N3O2+ -0.16
  536.2659 C32H34N5O3+ 0.53
  582.2712 C33H36N5O5+ 0.19
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0659 483498.3125 40
  180.0808 593574.625 50
  197.1073 378196.90625 31
  208.0757 9869481.0 852
  221.1073 616899.4375 52
  223.123 11569441.0 999
  225.1022 5115545.5 441
  233.1073 591449.125 50
  245.1285 621402.0 52
  249.1022 859968.3125 73
  251.1179 1152612.875 98
  268.1444 7481892.5 645
  277.0972 1900215.5 163
  292.1444 1047418.0 89
  297.1234 1825436.5 156
  314.1513 395825.625 33
  320.1394 1061868.0 90
  536.2656 424022.46875 35
  582.2711 498053.875 42
//