ACCESSION: MSBNK-AAFC-AC000360
RECORD_TITLE: Ergocristinine; 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$NAME: Ergocristinine
CH$NAME: (8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₅H₃₉N₅O₅
CH$EXACT_MASS: 609.29511
CH$SMILES: CC(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$IUPAC: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1
CH$LINK: INCHIKEY HEFIYUQVAZFDEE-NASJTFDLSA-N
CH$LINK: CAS 511-07-9
CH$LINK: PUBCHEM CID:7067483
CH$LINK: CHEMSPIDER 5422629
CH$LINK: KNAPSACK C00011232
CH$LINK: COMPTOX DTXSID60862080

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$CHROMATOGRAPHY: RETENTION_TIME 2.85
AC$CHROMATOGRAPHY: NAPS_RTI 778
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 610.3018
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$SPLASH: splash10-0adi-0190000000-8b75f25a53a8f8928fd3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  70.0657 C4H8N1+ 8.11
  83.0495 C5H7O1+ 4.26
  91.0548 C7H7+ 6.19
  180.0803 C13H10N1+ -2.69
  191.0732 C14H9N1+ 1.27
  192.0809 C14H10N1+ 0.6
  208.0757 C14H10N1O1+ 0.03
  208.0974 C11H14N1O3+ 2.8
  215.1177 C13H15N2O1+ -0.9
  221.108 C15H13N2+ 3.02
  223.1228 C15H15N2+ -0.82
  225.1024 C14H13N2O1+ 0.7
  243.1127 C14H15N2O2+ -0.43
  245.1283 C14H17N2O2+ -0.64
  251.118 C16H15N2O1+ 0.42
  259.1241 C18H15N2+ 4.31
  261.1385 C18H17N2+ -0.52
  268.1438 C16H18N3O1+ -2.39
  277.1336 C18H17N2O1+ 0.19
  305.1283 C19H17N2O2+ -0.51
  325.1548 C19H21N2O3+ 0.4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  70.0651 445095.9375 97
  83.0491 200013.890625 43
  91.0542 323632.125 70
  180.0808 682443.5 149
  191.073 879578.6875 193
  192.0808 694179.8125 152
  208.0757 4520805.5 999
  208.0968 267307.6875 58
  215.1179 496460.3125 108
  221.1073 669423.3125 147
  223.123 3880509.5 857
  225.1022 1229286.875 270
  243.1128 718582.625 157
  245.1285 955745.8125 210
  251.1179 276201.59375 60
  259.123 240132.296875 52
  261.1386 498796.0 109
  268.1444 427843.3125 93
  277.1335 1678542.625 370
  305.1285 1172072.0 258
  325.1547 277218.90625 60
//