ACCESSION: MSBNK-AAFC-AC000816
RECORD_TITLE: Roquefortine L; 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 bissettii
CH$NAME: Roquefortine L
CH$NAME: (3E,10bR,11aS)-3-(1H-Imidazol-5-ylmethylene)-10b-(2-methyl-3-buten-2-yl)-11,11a-dihydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,10bH)-dione 6-oxide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H21N5O3
CH$EXACT_MASS: 403.16443
CH$SMILES: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-]
CH$IUPAC: InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
CH$LINK: INCHIKEY
JKXUAFUJOVITSU-OQLLNIDSSA-N
CH$LINK: PUBCHEM
CID:91820590
CH$LINK: CHEMSPIDER
58828713
CH$LINK: COMPTOX
DTXSID00894027
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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 2.5
AC$CHROMATOGRAPHY: NAPS_RTI 595
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 319.1071
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1712
MS$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: splash10-02t9-1926000000-c1413f1490eaa7547ce4
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
108.056 C5H6N3+ 3.52
136.0506 C6H6N3O1+ 0.51
147.0558 C8H7N2O1+ 3.5
155.0607 C10H7N2+ 2.09
156.0681 C10H8N2+ -0.65
157.0761 C10H9N2+ 0.46
158.0839 C10H10N2+ 0.29
162.0301 C7H4N3O2+ 1.93
163.0618 C7H7N4O1+ 2.29
163.0741 C8H9N3O1+ 0.56
173.0711 C10H9N2O1+ 0.94
177.0771 C8H9N4O1+ 0.12
184.0629 C11H8N2O1+ -1.15
191.0569 C8H7N4O2+ 2.95
192.0648 C8H8N4O2+ 3.32
193.0718 C8H9N4O2+ -0.97
196.112 C14H14N1+ -0.45
198.0912 C13H12N1O1+ -0.74
205.0724 C9H9N4O2+ 2.01
212.1072 C14H14N1O1+ 0.95
214.1228 C14H16N1O1+ 0.7
223.1232 C15H15N2+ 0.97
241.1343 C15H17N2O1+ 3.13
252.1018 C16H14N1O2+ -0.43
275.1172 C16H13N5+ 2.39
291.1119 C16H13N5O1+ 1.54
297.0651 C17H7N5O1+ 2.03
302.1037 C17H12N5O1+ 0.24
318.099 C17H12N5O2+ 1.46
319.1071 C19H15N2O3+ -1.92
335.1017 C17H13N5O3+ 1.28
336.111 C17H14N5O3+ 5.66
387.1693 C22H21N5O2+ 0.85
404.1705 C22H22N5O3+ -2.98
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
69.0708 50281.0546875 343
108.0556 26331.787109375 179
136.0505 12100.7861328125 81
147.0553 5183.80419921875 34
155.0604 5204.88427734375 34
156.0682 9975.3271484375 67
157.076 24905.92578125 169
158.0839 12684.2080078125 85
162.0298 120193.0859375 823
163.0614 66914.203125 457
163.074 7533.9814453125 50
173.0709 19384.08203125 131
177.0771 9584.478515625 64
184.0631 5253.677734375 35
191.0563 51097.5078125 349
192.0642 22397.626953125 152
193.072 14355.845703125 97
196.1121 5504.8955078125 36
198.0913 14252.4755859375 96
205.072 34063.515625 232
212.107 5088.86328125 33
214.1226 27354.763671875 186
223.123 5355.33251953125 35
241.1335 10266.80859375 69
252.1019 17884.34765625 121
275.1165 5521.28271484375 36
291.1115 6243.646484375 41
297.0645 10956.962890625 74
302.1036 11040.2353515625 74
318.0985 43897.75390625 300
319.1077 145799.84375 999
335.1013 71300.53125 488
336.1091 26561.576171875 181
387.169 10514.056640625 71
404.1717 32817.6875 224
//
