ACCESSION: MSBNK-AAFC-AC000089
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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 isolated standard

CH$NAME: Chaetoglobosin A
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₂H₃₆N₂O₅
CH$EXACT_MASS: 528.26243
CH$SMILES: C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
CH$IUPAC: InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
CH$LINK: INCHIKEY OUMWCYMRLMEZJH-VOXRAUTJSA-N
CH$LINK: CAS 50335-03-0
CH$LINK: PUBCHEM CID:6438437
CH$LINK: CHEMSPIDER 4942914
CH$LINK: KNAPSACK C00011307
CH$LINK: COMPTOX DTXSID20891790

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$CHROMATOGRAPHY: RETENTION_TIME 3.68
AC$CHROMATOGRAPHY: NAPS_RTI 1236
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 160.0362
MS$FOCUSED_ION: PRECURSOR_M/Z 551.2511
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$SPLASH: splash10-03dr-1933000000-9e282decf929ba56a233
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  121.0644 C8H9O1+ -3.29
  130.0648 C9H8N1+ -2.55
  132.0054 C4H4O5+ 0.7
  152.047 C9H7N1Na1+ -0.5
  156.0416 C7H8O4+ -0.65
  160.0362 C6H8O5+ -2.57
  186.0156 C8H5N1O3Na1+ -2.98
  187.0233 C8H6N1O3Na1+ -3.64
  188.0312 C8H7N1O3Na1+ -3.22
  222.0889 C13H13N1O1Na1+ -0.19
  240.0999 C13H15N1O2Na1+ 1.65
  240.1236 C13H17N2O1Na1+ 1.18
  287.1172 C19H15N2O1+ -2.42
  289.0944 C15H15N1O5+ -0.22
  315.1091 C17H17N1O5+ -3.22
  317.0875 C17H14N2O3Na1+ -6.81
  327.1484 C22H19N2O1+ -2.44
  351.146 C21H21N1O4+ -1.45
  352.1541 C21H22N1O4+ -0.67
  355.1422 C21H20N2O2Na1+ 1.4
  361.1632 C21H24N1O3Na1+ -4.56
  375.1807 C22H26N1O3Na1+ 0.53
  378.1677 C21H25N1O4Na1+ 0.31
  504.0764 C32H12N2O5+ 4.65
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.4536 2670.120361328125 33
  57.5744 2495.71630859375 31
  64.978 3366.649169921875 42
  65.0329 2968.936767578125 37
  67.3982 2680.712158203125 33
  68.2673 2814.31396484375 35
  69.3159 3345.246337890625 42
  69.8953 2630.482666015625 32
  121.0648 3981.92138671875 50
  130.0651 26815.220703125 343
  132.0053 6530.3154296875 82
  152.0471 6286.9443359375 79
  156.0417 5646.7607421875 71
  160.0366 77759.25 999
  168.5766 3127.242431640625 39
  186.0162 15666.7265625 200
  187.024 4162.99755859375 52
  188.0318 16394.029296875 209
  222.0889 12945.5625 165
  240.0995 28407.587890625 364
  240.1233 2659.021240234375 33
  263.3521 3494.6220703125 43
  287.1179 5353.12548828125 67
  289.0945 18232.431640625 233
  315.1101 5324.10400390625 67
  317.0897 13522.736328125 172
  327.1492 4117.5419921875 51
  351.1465 5714.951171875 72
  352.1543 4977.32470703125 63
  355.1417 5696.220703125 72
  361.1648 4080.433349609375 51
  375.1805 16401.455078125 209
  378.1676 7116.50244140625 90
  430.325 3299.720947265625 41
  504.0741 3723.688232421875 46
//