ACCESSION: MSBNK-AAFC-AC000312
RECORD_TITLE: Ergocryptinine; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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$FOCUSED_ION: BASE_PEAK 208.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 598.2994
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0k9e-0493100000-e233b595f341eeb4bb6e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  70.0657 C4H8N1+ 8.11
  116.0707 C5H10N1O2+ 0.83
  138.052 C4H10O5+ -1.91
  154.0648 C11H8N1+ -2.15
  154.0833 C5H14O5+ -1.74
  180.08 C13H10N1+ -4.35
  181.0887 C13H11N1+ 0.5
  190.0643 C14H8N1+ -4.38
  191.072 C14H9N1+ -5.01
  192.0629 C8H11N1O3Na1+ -1.09
  192.0809 C14H10N1+ 0.6
  194.0596 C13H8N1O1+ -2.28
  203.1149 C9H17N1O4+ -1.51
  205.1305 C9H19N1O4+ -1.75
  207.0671 C12H7N4+ 2.82
  208.0749 C12H8N4+ 2.68
  209.083 C14H11N1O1+ -2.49
  210.0906 C12H10N4+ 2.88
  220.0751 C15H10N1O1+ -2.7
  221.1066 C15H13N2+ -3.31
  223.1221 C15H15N2+ -3.96
  233.1259 C10H19N1O5+ 0.57
  236.0949 C15H12N2O1+ 2.05
  247.0831 C12H10N5Na1+ 1.08
  249.1009 C14H11N5+ 0.04
  249.1392 C17H17N2+ 2.26
  251.1164 C14H13N5+ -0.57
  251.1366 C11H20N2O3Na1+ -0.06
  263.0993 C9H14N5O3Na1+ 1.64
  277.1348 C7H20N5O5Na1+ -3.05
  290.1251 C13H16N5O3+ 1.21
  302.1641 C20H23O1Na1+ -0.11
  305.1284 C19H17N2O2+ -0.18
  317.1254 C17H19N1O5+ -1.16
  326.125 C16H16N5O3+ 0.77
  327.1092 C17H14N5O1Na1+ 0.46
  344.1376 C19H19N3O2Na1+ 1.89
  345.1195 C17H16N5O2Na1+ -0.32
  348.1877 C27H24+ 1.21
  360.1518 C27H20O1+ 2.54
  396.2036 C21H26N5O3+ 1.49
  412.1983 C21H26N5O4+ 0.92
  458.2037 C25H29N3O4Na1+ -2.9
  527.2609 C29H36N4O4Na1+ -3.76
  555.2574 C30H36N4O5Na1+ -0.7
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  70.0651 55610.9140625 135
  116.0706 19651.82421875 47
  138.0523 287327.59375 706
  154.0651 22789.87890625 55
  154.0836 117652.828125 288
  180.0808 81425.2578125 199
  181.0886 14837.9375 35
  190.0651 13520.9150390625 32
  191.073 61463.56640625 150
  192.0631 47824.98828125 116
  192.0808 129928.9765625 318
  194.06 16051.0126953125 38
  203.1152 37500.7109375 91
  205.1309 75164.2734375 184
  207.0665 78554.3046875 192
  208.0743 406095.9375 999
  209.0835 20683.74609375 49
  210.09 28956.669921875 70
  220.0757 37135.05859375 90
  221.1073 29983.515625 72
  223.123 32701.76171875 79
  233.1258 14067.9658203125 33
  236.0944 19621.501953125 47
  247.0828 283623.09375 697
  249.1009 66841.265625 163
  249.1386 13543.9638671875 32
  251.1165 14903.134765625 35
  251.1366 156020.921875 383
  263.0989 38957.09765625 94
  277.1356 71829.0078125 175
  290.1248 223920.71875 550
  302.1641 27015.3984375 65
  305.1285 19127.52734375 46
  317.1258 77107.5625 188
  326.1248 147904.984375 363
  327.109 57562.1953125 140
  344.1369 20967.16015625 50
  345.1196 136488.484375 335
  348.1873 52076.796875 127
  360.1509 124412.265625 305
  396.203 15501.5400390625 37
  412.1979 76484.25 187
  458.205 110775.015625 271
  527.2629 23535.169921875 56
  555.2578 19557.384765625 47
//