ACCESSION: MSBNK-AAFC-AC000343
RECORD_TITLE: Ergotamine; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 582.2708
MS$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$SPLASH: splash10-00lr-0090080000-6a0e6193af4edbb8ea17
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  208.0756 C14H10N1O1+ -0.45
  223.1228 C15H15N2+ -0.82
  225.1022 C14H13N2O1+ -0.19
  251.1176 C16H15N2O1+ -1.17
  268.1443 C16H18N3O1+ -0.53
  277.0971 C17H13N2O2+ -0.19
  297.1235 C17H17N2O3+ 0.45
  320.1393 C19H18N3O2+ -0.16
  536.263 C32H34N5O3+ -4.88
  564.2606 C33H34N5O4+ 0.13
  582.2708 C33H36N5O5+ -0.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  208.0757 2181289.5 143
  223.123 3305750.0 218
  225.1022 1919236.25 126
  251.1179 1057548.25 69
  268.1444 7619270.0 504
  277.0972 1946600.0 128
  297.1234 1089435.875 71
  320.1394 1816601.75 119
  536.2656 566702.5 36
  564.2605 3409176.75 224
  582.2711 15086589.0 999
//