MassBank Record: CB000208



 2'-N-denrthyl-N-3'-methylaplysinopsin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000208
RECORD_TITLE: 2'-N-denrthyl-N-3'-methylaplysinopsin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: Aminoacids, Cyclic amino acids, Aromatic amino acids

CH$NAME: 2'-N-denrthyl-N-3'-methylaplysinopsin CH$COMPOUND_CLASS: Aminoacids and peptides CH$FORMULA: C12H9N3O2 CH$EXACT_MASS: 227.22443 CH$SMILES: OC1=N/C(=C\c2c[nH]c3ccccc23)C(O)=N1 CH$IUPAC: InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/b10-5- CH$LINK: INCHIKEY WJZHVBZSCOLDKV-YHYXMXQVSA-N
AC$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$SPLASH: splash10-004i-0390000000-7abbf38bbdee256ed15f PK$NUM_PEAK: 206 PK$PEAK: m/z int. rel.int. 109.8000 36450.8750 21 114.4000 52865.8477 31 114.5000 55279.8164 32 114.6000 51658.8672 30 114.8000 46348.1445 27 117.7000 49727.6992 29 118.3000 47313.7344 27 129.6000 54555.6289 32 129.7000 83281.8047 49 129.8000 41520.2109 24 129.9000 65177.0664 38 130.5000 36450.8750 21 130.9000 44175.5664 25 145.7000 64211.4844 38 146.3000 37416.4648 21 149.4000 43209.9766 25 154.3000 46348.1328 27 154.4000 85937.1563 51 154.5000 166080.8438 100 154.6000 178150.6563 107 154.7000 165839.4531 100 154.8000 169943.1563 102 154.9000 146769.1250 88 155.0000 142665.3750 86 155.1000 203255.9063 123 155.2000 197462.3594 119 155.3000 109352.6484 65 155.4000 116835.9375 70 155.5000 115146.1641 69 155.6000 98248.3984 58 155.7000 85454.3750 51 155.8000 113456.3906 68 155.9000 92454.8750 55 156.0000 101145.1563 60 156.1000 78212.4844 46 156.2000 57693.7813 34 156.3000 98731.1797 59 156.4000 165356.6406 99 156.5000 160287.2969 96 156.6000 284123.7500 172 156.7000 400235.5000 243 156.8000 273985.0938 166 156.9000 304642.4375 184 157.0000 274709.2813 166 157.1000 298124.7500 180 157.2000 249362.6563 151 157.3000 232706.2813 141 157.4000 246707.2813 149 157.5000 77971.0859 46 157.6000 55038.4219 32 157.7000 38140.6602 22 157.9000 83040.4063 49 158.5000 42485.7891 24 166.6000 38623.4531 22 166.8000 189254.9063 114 170.5000 72177.5703 43 170.6000 74591.5391 44 170.7000 88109.7344 52 170.8000 56245.4023 33 170.9000 61314.7266 36 171.0000 147734.7031 89 171.1000 44658.3672 26 171.2000 73143.1563 43 171.3000 93661.8672 56 171.4000 96075.8281 57 171.5000 93661.8516 56 182.4000 76039.9141 45 182.5000 78453.8750 46 182.6000 68556.6250 40 182.7000 64935.6758 38 182.8000 91489.2891 54 182.9000 55762.6055 33 183.0000 78212.4844 46 183.1000 58659.3633 34 183.2000 66625.4453 39 183.3000 241155.1563 146 183.4000 163425.4688 98 184.4000 45623.9492 26 184.5000 39830.4336 23 184.6000 78695.2813 47 184.7000 104766.0938 62 184.8000 144355.1094 87 184.9000 106455.8828 63 185.0000 93179.0625 55 185.1000 69522.1875 41 185.2000 105007.4844 63 185.3000 111283.8125 66 185.4000 63004.4961 37 197.6000 245258.9063 148 197.7000 40796.0234 23 207.9000 43451.3750 25 225.4000 56245.4023 33 225.5000 179116.2500 108 225.6000 82799.0156 49 225.7000 60349.1445 35 225.8000 82074.8203 49 225.9000 62280.3164 37 226.0000 59866.3516 35 226.1000 87868.3438 52 226.2000 41278.8125 24 226.3000 160287.2969 96 226.4000 260466.8750 157 226.5000 329506.2813 200 226.6000 336989.6250 204 226.7000 337713.8438 205 226.8000 256121.7656 155 226.9000 344472.8438 209 227.0000 398545.7188 242 227.1000 374164.6875 227 227.2000 288468.9063 175 227.3000 478448.0000 290 227.4000 823886.3750 501 227.5000 1130701.5000 689 227.6000 1478553.7500 901 227.7000 1463104.3750 891 227.8000 1515246.2500 923 227.9000 1382236.8750 842 228.0000 1560628.6250 951 228.1000 1638599.6250 999 228.2000 1585492.2500 966 228.3000 1263469.6250 770 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39347.6367 23 1136.7000 41761.6016 24 //