MassBank Record: AC000343

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Ergotamine; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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$EXACT_MASS: 581.2638100000000349609763361513614654541015625
CH$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: CAS 379-79-3
CH$LINK: CHEMSPIDER 7930
CH$LINK: COMPTOX DTXSID9043774
CH$LINK: INCHIKEY XCGSFFUVFURLIX-VFGNJEKYSA-N
CH$LINK: KNAPSACK C00001724
CH$LINK: PUBCHEM CID:8223

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 688
AC$CHROMATOGRAPHY: RETENTION_TIME 2.7
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00lr-0090080000-6a0e6193af4edbb8ea17
PK$ANNOTATION: 208.0756 C14H10N1O1+ -0.45
  225.1022 C14H13N2O1+ -0.19
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
//