ACCESSION: MSBNK-AAFC-AC000307
RECORD_TITLE: Ergocryptinine; LC-ESI-ITFT; MS2; CE: 50; 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
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ergocryptinine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₂H₄₁N₅O₅
CH$EXACT_MASS: 575.31077
CH$SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
CH$IUPAC: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1
CH$LINK: INCHIKEY YDOTUXAWKBPQJW-JJANYQHSSA-N
CH$LINK: CAS 511-10-4
CH$LINK: PUBCHEM CID:10875520
CH$LINK: CHEMSPIDER 9050795
CH$LINK: COMPTOX DTXSID00891859

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 2.8
AC$CHROMATOGRAPHY: NAPS_RTI 750
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 223.1218
MS$FOCUSED_ION: PRECURSOR_M/Z 576.3175
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$SPLASH: splash10-05fr-0590000000-bd50db9e61b17bf82b69
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  70.0656 C4H8N1+ 6.68
  83.0494 C5H7O1+ 3.06
  153.1378 C9H17N2+ -5.46
  154.0643 C11H8N1+ -5.4
  167.0721 C12H9N1+ -5.14
  168.0799 C12H10N1+ -5.26
  178.064 C13H8N1+ -6.36
  180.0798 C13H10N1+ -5.46
  181.0879 C13H11N1+ -3.92
  181.1325 C8H15N5+ 1.69
  182.0956 C13H12N1+ -4.59
  191.0719 C14H9N1+ -5.54
  192.0797 C14H10N1+ -5.64
  194.0957 C14H12N1+ -3.79
  207.0669 C12H7N4+ 1.85
  207.0905 C14H11N2+ -5.7
  208.0747 C12H8N4+ 1.72
  208.0979 C11H14N1O3+ 5.2
  209.0823 C12H9N4+ 0.63
  209.1274 C9H15N5O1+ 1.42
  211.143 C9H17N5O1+ 1.16
  221.1062 C15H13N2+ -5.12
  223.1218 C15H15N2+ -5.31
  224.1295 C15H16N2+ -5.84
  249.1374 C17H17N2+ -4.96
  277.1321 C16H15N5+ -0.34
  305.1269 C17H15N5O1+ -0.67
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.0651 1823127.25 34
  83.0491 6402346.0 122
  153.1386 8977197.0 171
  154.0651 3119952.75 59
  167.073 4901592.0 93
  168.0808 2871814.0 54
  178.0651 1897589.0 35
  180.0808 12230661.0 234
  181.0886 3803078.25 72
  181.1322 12108938.0 231
  182.0964 2939721.25 55
  191.073 10073806.0 192
  192.0808 26660838.0 511
  194.0964 5892884.0 112
  207.0665 3657818.75 69
  207.0917 2890511.0 54
  208.0743 31651440.0 607
  208.0968 8016081.5 153
  209.0822 2327243.0 43
  209.1271 3554900.0 67
  211.1428 1761540.375 32
  221.1073 27131202.0 520
  223.123 51988280.0 999
  224.1308 4216146.0 80
  249.1386 3349526.5 63
  277.1322 11543034.0 221
  305.1271 3459214.25 65
//