MassBank Record: AC000312

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Ergocryptinine; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 575.31077000000004773028194904327392578125
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$LINK: CAS 511-10-4
CH$LINK: CHEMSPIDER 9050795
CH$LINK: COMPTOX DTXSID00891859
CH$LINK: INCHIKEY YDOTUXAWKBPQJW-JJANYQHSSA-N
CH$LINK: PUBCHEM CID:10875520

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 750
AC$CHROMATOGRAPHY: RETENTION_TIME 2.8
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0k9e-0493100000-e233b595f341eeb4bb6e
PK$ANNOTATION: 70.0657 C4H8N1+ 8.11
  249.1009 C14H11N5+ 0.04
  251.1366 C11H20N2O3Na1+ -0.06
  302.1641 C20H23O1Na1+ -0.11
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
//