ACCESSION: MSBNK-RIKEN_NPDepo-CB000214
RECORD_TITLE: Fellutanine A; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 372.4303
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$LINK: CHEMSPIDER 5029374
CH$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
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  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
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  374.8000 55699.6250 48
  374.9000 44285.7695 38
  375.0000 48090.3828 41
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  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
//