MassBank Record: AC000754

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Verruculogen; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: AC000754
RECORD_TITLE: Verruculogen; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium amphipolaria

CH$NAME: Verruculogen
CH$NAME: TR toxin
CH$NAME: (5R,10S,10aR,14aS,15bS)-10,10a-dihydroxy-6-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C27H33N3O7
CH$EXACT_MASS: 511.23183999999997695340425707399845123291015625
CH$SMILES: CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C
CH$IUPAC: InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
CH$LINK: CHEMSPIDER 10405461
CH$LINK: COMPTOX DTXSID30894030
CH$LINK: INCHIKEY LRXYHMMJJCTUMY-GWXUGYLUSA-N
CH$LINK: KNAPSACK C00011299
CH$LINK: PUBCHEM CID:13887805

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 1288
AC$CHROMATOGRAPHY: RETENTION_TIME 3.77
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 198.0911
MS$FOCUSED_ION: PRECURSOR_M/Z 512.2386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-006t-1694000000-9c0df8887972d6872e14
PK$ANNOTATION: 70.0658 C4H8N1+ 9.53
  169.0608 C7H9N2O3+ 0.25
  190.0863 C11H12N1O2+ 0.23
  294.1237 C17H16N3O2+ 0.0
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  70.0651 713812.9375 726
  125.0709 41639.18359375 41
  141.0658 48022.5 47
  148.0757 48402.80078125 48
  153.0658 69546.265625 69
  154.0499 32928.0703125 32
  160.0757 76437.71875 76
  169.0608 54181.0546875 54
  172.0757 132201.09375 133
  174.0913 110522.3359375 111
  176.0706 79821.0625 80
  184.0757 67495.4921875 67
  188.0706 102609.90625 103
  189.1022 39252.82421875 39
  190.0863 35251.12890625 34
  191.0577 61467.25390625 61
  192.0615 38170.23828125 37
  197.0835 60543.51171875 60
  198.0913 980568.1875 999
  199.0866 384762.4375 391
  200.0706 68538.046875 68
  200.107 60632.05859375 60
  201.0784 42042.42578125 41
  202.0499 35830.3984375 35
  202.0863 168878.34375 171
  202.1226 186981.71875 189
  210.0913 76339.609375 76
  211.0839 58198.015625 58
  212.107 40167.4765625 39
  213.0658 96767.3984375 97
  217.0972 92077.21875 92
  227.0815 428496.625 435
  228.1019 68379.3984375 68
  230.0839 35820.3203125 35
  230.1176 251508.984375 255
  231.0764 34318.56640625 33
  240.1019 207774.75 210
  241.0608 76043.7109375 76
  242.1176 73294.0859375 73
  245.0921 87709.234375 88
  253.0972 53112.8359375 53
  255.0764 590433.75 601
  259.0713 129313.5703125 130
  267.1128 111169.7421875 112
  273.087 53290.140625 53
  281.0921 42501.51953125 42
  285.1234 52222.44921875 52
  294.1237 32226.841796875 31
  295.105 103164.0234375 104
  296.1394 92062.609375 92
  297.1207 39668.05859375 39
  303.1339 39017.58984375 38
  306.1237 61283.5078125 61
  310.1186 232633.28125 236
  313.1183 112513.1953125 113
  321.1081 37911.71484375 37
  322.1101 86323.0078125 87
  323.1264 189689.5 192
  324.1343 225990.65625 229
  338.1135 79616.59375 80
  352.1292 288786.78125 293
  370.1397 256810.078125 260
  372.119 55509.7421875 55
  379.0435 59670.7109375 59
  397.0581 47179.60546875 47
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