MassBank Record: CB000214



 Fellutanine A; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000214
RECORD_TITLE: Fellutanine A; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: Peptides, Cyclic peptides, Piperazines

CH$NAME: Fellutanine A CH$COMPOUND_CLASS: Aminoacids and peptides CH$FORMULA: C22H20N4O2 CH$EXACT_MASS: 372.43030000000005 CH$SMILES: OC1=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=NC1Cc1c[nH]c2ccccc12 CH$IUPAC: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20?/m0/s1 CH$LINK: PUBCHEM CID:5029374 CH$LINK: INCHIKEY DNHODRZUCGXYKU-XJDOXCRVSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0319000300-2ff3b23ee771513fb488 PK$NUM_PEAK: 144 PK$PEAK: m/z int. rel.int. 100.9000 36676.4766 31 101.0000 126161.1875 110 101.1000 162533.4063 143 101.2000 184904.4531 163 101.3000 68635.3047 59 101.4000 92832.7109 81 101.5000 31350.0684 26 102.2000 27697.6113 23 118.1000 25871.4082 21 129.5000 178056.1563 157 129.6000 360982.2188 319 129.7000 466902.7813 413 129.8000 492926.4375 436 129.9000 541929.9375 479 130.0000 460815.3750 407 130.1000 421095.2188 372 130.2000 403441.7500 357 130.3000 337393.6250 298 130.4000 276367.5313 244 130.5000 192513.7344 169 130.6000 40633.3281 35 130.8000 35763.4219 30 130.9000 83092.8750 72 131.0000 53569.0430 46 131.1000 67113.4844 58 131.2000 58134.5859 50 131.3000 35915.6094 30 131.4000 36524.3477 31 131.5000 39263.6719 33 158.3000 25719.2207 21 197.9000 49764.4063 43 198.0000 67570.0469 58 198.2000 38807.1055 33 199.3000 26936.7051 22 213.8000 33632.8281 28 213.9000 33328.4648 28 214.3000 30132.5820 25 241.5000 63765.4102 55 241.6000 76092.3828 66 241.7000 123726.2109 108 241.8000 153554.4219 135 241.9000 163294.2656 143 242.0000 220667.8906 194 242.1000 372700.4688 329 242.2000 141075.2656 124 242.3000 77005.4922 67 242.4000 87658.4375 76 242.5000 37589.6445 32 242.9000 32567.5430 27 243.0000 44742.3164 38 243.1000 44285.7695 38 243.3000 29980.3965 25 243.4000 41850.8164 36 243.9000 32110.9844 27 244.2000 24958.3047 21 244.3000 28458.5527 24 244.4000 30436.9512 26 255.8000 28306.3652 24 372.4000 51438.4609 44 372.5000 311217.8438 275 372.6000 743270.3750 658 372.7000 1057075.3750 937 372.8000 1121601.6250 994 372.9000 1008528.3125 893 373.0000 1074424.3750 952 373.1000 1126928.1250 999 373.2000 1093903.8750 969 373.3000 993614.3125 880 373.4000 810840.3750 718 373.5000 348046.5313 307 373.6000 225690.0000 199 373.7000 248365.5625 219 373.8000 316087.6875 279 373.9000 306500.1250 270 374.0000 339067.6875 299 374.1000 322479.5313 285 374.2000 371483.0313 328 374.3000 282607.1250 249 374.4000 174555.9063 153 374.5000 86897.5000 76 374.6000 55547.4414 48 374.7000 31502.2480 26 374.8000 55699.6250 48 374.9000 44285.7695 38 375.0000 48090.3828 41 375.1000 49460.0469 42 375.2000 29980.4023 25 375.3000 39568.0430 34 375.4000 31045.6875 26 386.6000 25719.2246 21 388.9000 25567.0410 21 389.6000 29523.8496 25 389.7000 55243.0664 48 389.8000 87354.0391 76 389.9000 48394.7539 41 390.2000 32263.1738 27 390.3000 35459.0547 30 390.4000 25567.0430 21 404.5000 27241.0723 23 404.6000 36372.1641 31 404.8000 57830.2109 50 404.9000 40024.5898 34 405.0000 77614.2344 67 405.1000 57830.2109 50 405.2000 34850.3164 29 405.3000 55699.6250 48 405.4000 27241.0723 23 413.9000 34545.9453 29 414.0000 30893.5078 26 414.2000 34089.3867 29 744.5000 125704.6250 110 744.6000 178208.3594 157 744.7000 277737.1875 245 744.8000 246691.5000 217 744.9000 334349.9375 295 745.0000 338002.3750 298 745.1000 354894.8750 313 745.2000 321870.7813 284 745.3000 300412.6875 265 745.4000 203623.2188 179 745.5000 103485.6328 90 745.6000 82636.3203 72 745.7000 169077.2813 149 745.8000 161315.8438 142 745.9000 212297.7344 187 746.0000 225690.0156 199 746.1000 179425.8438 158 746.2000 169381.6406 149 746.3000 140162.1719 123 746.4000 72439.9453 63 746.5000 47938.2031 41 746.7000 39720.2227 34 746.8000 50373.1563 43 746.9000 32110.9844 27 747.0000 56308.3633 48 747.1000 67417.8438 58 747.2000 36219.9727 31 747.3000 39720.2227 34 747.4000 33785.0195 28 777.0000 34241.5703 29 1117.0000 42002.9961 36 1117.1000 28001.9961 23 1117.7000 34850.3125 29 1118.2000 27697.6270 23 //