MassBank Record: KZ000039



 Isoguvacine; GC-EI-TOF; MS; 2 TMS; BP:154 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000039
RECORD_TITLE: Isoguvacine; GC-EI-TOF; MS; 2 TMS; BP:154
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01542_P000119

CH$NAME: Isoguvacine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H9NO2 CH$EXACT_MASS: 127.06333 CH$SMILES: OC(=O)C(C1)N=CCC1 CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9) CH$LINK: CAS 64603-90-3 CH$LINK: KEGG C13694 CH$LINK: INCHIKEY CSDPVAKVEWETFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50952722
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 1622.6 AC$CHROMATOGRAPHY: RETENTION_TIME 757.963 sec
MS$FOCUSED_ION: BASE_PEAK 154 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0udi-2900000000-69a4768f7423b3734587 PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 82 81 81 83 29 29 84 16 16 85 22 22 86 205 205 87 21 21 88 8 8 89 1 1 90 1 1 91 1 1 92 4 4 93 3 3 94 6 6 95 8 8 96 5 5 97 13 13 98 4 4 99 3 3 100 22 22 101 76 76 102 10 10 103 11 11 104 1 1 105 2 2 106 17 17 107 6 6 108 21 21 109 21 21 110 6 6 111 23 23 112 7 7 113 4 4 114 1 1 115 2 2 116 2 2 117 6 6 118 1 1 119 3 3 120 2 2 121 6 6 122 3 3 123 1 1 124 4 4 125 1 1 126 2 2 127 1 1 128 2 2 129 1 1 131 7 7 132 2 2 133 16 16 134 2 2 135 1 1 136 8 8 137 2 2 138 15 15 139 6 6 140 3 3 141 1 1 143 1 1 147 92 92 148 16 16 149 9 9 150 3 3 151 3 3 152 90 90 153 48 48 154 999 999 155 157 157 156 42 42 157 5 5 158 1 1 166 3 3 167 1 1 168 1 1 169 1 1 170 1 1 180 24 24 181 32 32 182 49 49 183 11 11 184 6 6 185 1 1 196 1 1 197 1 1 198 2 2 199 2 2 211 3 3 212 1 1 226 1 1 228 3 3 229 1 1 243 3 3 255 8 8 256 62 62 257 14 14 258 5 5 268 1 1 270 7 7 271 42 42 272 10 10 273 3 3 //

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