MassBank Record: MSBNK-AAFC-AC000810
ACCESSION: MSBNK-AAFC-AC000810
RECORD_TITLE: Roquefortine D; LC-ESI-ITFT; MS2; CE: 55; 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 bissettii
CH$NAME: Roquefortine D
CH$NAME: (3S,5aS,10bR,11aS)-3-(1H-Imidazol-5-ylmethyl)-10b-(2-methyl-3-buten-2-yl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H25N5O2
CH$EXACT_MASS: 391.20082
CH$SMILES: CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CN=CN5
CH$IUPAC: InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)
CH$LINK: INCHIKEY
IQVNREJWRXOHEO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:15386782
CH$LINK: CHEMSPIDER
151551
CH$LINK: KNAPSACK
C00028944
CH$LINK: COMPTOX
DTXSID40894026
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 55(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$CHROMATOGRAPHY: RETENTION_TIME 2.59
AC$CHROMATOGRAPHY: NAPS_RTI 638
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 130.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 392.2076
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$SPLASH: splash10-01x1-0900000000-d4669a086579a8c142de
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
81.0454 C4H5N2+ 8.34
82.0533 C4H6N2+ 9.14
83.061 C4H7N2+ 7.51
95.061 C5H7N2+ 6.56
108.056 C5H6N3+ 3.52
110.0717 C5H8N3+ 3.89
122.0715 C6H8N3+ 1.87
130.0653 C9H8N1+ 1.29
132.0809 C9H10N1+ 0.88
134.0715 C7H8N3+ 1.7
136.0507 C6H6N3O1+ 1.25
142.0653 C10H8N1+ 1.18
144.0809 C10H10N1+ 0.81
150.0663 C7H8N3O1+ 0.79
156.081 C11H10N1+ 1.38
159.0918 C10H11N2+ 0.75
165.0773 C7H9N4O1+ 1.34
166.0613 C7H8N3O2+ 1.25
167.0929 C7H11N4O1+ 1.02
168.0809 C12H10N1+ 0.69
169.0759 C11H9N2+ -0.76
169.0889 C12H11N1+ 1.72
170.0601 C11H8N1O1+ 0.34
171.0918 C11H11N2+ 0.7
178.0612 C8H8N3O2+ 0.61
182.0966 C13H12N1+ 0.9
183.1046 C13H13N1+ 1.85
193.0721 C8H9N4O2+ 0.58
195.0879 C8H11N4O2+ 1.33
196.1122 C14H14N1+ 0.57
198.1279 C14H16N1+ 0.81
224.1183 C14H14N3+ 0.32
234.1027 C15H12N3+ 0.53
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
69.0707 401846.84375 193
81.0447 98732.078125 46
82.0525 179170.09375 85
83.0604 160119.921875 76
95.0604 132639.703125 63
108.0556 121343.2421875 57
110.0713 1569006.125 758
122.0713 1084288.75 523
130.0651 2065939.125 999
132.0808 125398.109375 59
134.0713 70017.734375 32
136.0505 73858.25 34
142.0651 141698.796875 67
144.0808 74323.203125 34
150.0662 326553.90625 157
156.0808 167360.765625 80
159.0917 395615.59375 190
165.0771 106175.2890625 50
166.0611 78128.1796875 36
167.0927 530488.875 255
168.0808 121522.6640625 57
169.076 94460.0390625 44
169.0886 102761.7421875 48
170.06 307833.875 148
171.0917 68348.140625 32
178.0611 191909.65625 91
182.0964 83856.15625 39
183.1043 210224.140625 100
193.072 67994.203125 31
195.0876 479514.59375 231
196.1121 66371.0703125 31
198.1277 728044.0625 351
224.1182 213324.140625 102
234.1026 67674.7421875 31
//