ACCESSION: MSBNK-AAFC-AC000345
RECORD_TITLE: Ergotamine; 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$NAME: Ergotamine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.7
AC$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$SPLASH: splash10-0ab9-0090000000-2954a971849e3b0201a2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  70.0658 C4H8N1+ 9.53
  180.0806 C13H10N1+ -1.02
  192.0807 C14H10N1+ -0.44
  197.1074 C13H13N2+ 0.34
  208.0757 C14H10N1O1+ 0.03
  208.098 C11H14N1O3+ 5.68
  221.1072 C15H13N2+ -0.6
  223.1228 C15H15N2+ -0.82
  225.1021 C14H13N2O1+ -0.63
  245.1283 C14H17N2O2+ -0.64
  249.102 C16H13N2O1+ -0.97
  251.1178 C16H15N2O1+ -0.37
  268.1443 C16H18N3O1+ -0.53
  277.0971 C17H13N2O2+ -0.19
  297.1233 C17H17N2O3+ -0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0651 935500.0625 65
  180.0808 1755587.75 124
  192.0808 935787.5 65
  197.1073 517580.21875 35
  208.0757 14002178.0 999
  208.0968 754364.3125 52
  221.1073 1236656.625 87
  223.123 10648478.0 759
  225.1022 3847491.75 273
  245.1285 927369.3125 65
  249.1022 836772.0625 58
  251.1179 571215.875 39
  268.1444 1668179.75 118
  277.0972 599560.875 41
  297.1234 861239.0625 60
//