ACCESSION: MSBNK-AAFC-AC000358
RECORD_TITLE: Ergocristinine; 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$NAME: Ergocristinine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.85
AC$CHROMATOGRAPHY: NAPS_RTI 778
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 305.1282
MS$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$SPLASH: splash10-0a6u-0069032000-f1b5406af09af4b15d7c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  208.0751 C14H10N1O1+ -2.85
  223.1228 C15H15N2+ -0.82
  225.1017 C14H13N2O1+ -2.41
  251.1188 C16H15N2O1+ 3.61
  261.1386 C18H17N2+ -0.14
  268.1446 C16H18N3O1+ 0.59
  277.1334 C18H17N2O1+ -0.53
  295.1438 C18H19N2O2+ -1.04
  305.1282 C19H17N2O2+ -0.84
  325.1545 C19H21N2O3+ -0.52
  343.1648 C19H23N2O4+ -1.26
  348.1703 C21H22N3O2+ -1.02
  567.2581 C33H35N4O5+ -3.69
  592.2917 C35H38N5O4+ -0.22
  610.3027 C35H40N5O5+ 0.5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  208.0757 451326.09375 84
  223.123 1439461.0 271
  225.1022 1147056.375 216
  251.1179 215523.109375 39
  261.1386 496759.9375 93
  268.1444 2480684.75 469
  277.1335 226536.578125 41
  295.1441 356164.875 66
  305.1285 5273520.0 999
  325.1547 1696052.0 320
  343.1652 379671.59375 70
  348.1707 1980957.25 374
  567.2602 373733.84375 69
  592.2918 2821555.0 534
  610.3024 2398564.25 453
//