MassBank Record: KZ000146



 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: KZ000146
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_05469_P000027

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 0.0000 AC$CHROMATOGRAPHY: RETENTION_TIME 751.913 sec
MS$FOCUSED_ION: BASE_PEAK 154 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0udi-1920000000-ed154476ed2afc3c6faf PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 82 13 13 83 16 16 84 9 9 85 16 16 86 211 211 87 19 19 88 7 7 89 1 1 92 2 2 93 1 1 94 4 4 95 4 4 96 4 4 97 9 9 98 3 3 99 3 3 100 23 23 101 98 98 102 12 12 103 6 6 105 1 1 106 2 2 108 15 15 109 8 8 110 3 3 111 11 11 112 4 4 113 3 3 114 1 1 115 1 1 116 2 2 117 5 5 118 1 1 119 3 3 120 2 2 121 10 10 122 3 3 123 1 1 124 3 3 125 1 1 126 2 2 127 1 1 128 2 2 129 1 1 131 6 6 132 1 1 133 19 19 134 2 2 135 1 1 137 1 1 138 14 14 139 4 4 140 2 2 141 1 1 143 1 1 147 116 116 148 18 18 149 8 8 150 2 2 151 2 2 152 63 63 153 32 32 154 999 999 155 151 151 156 42 42 157 5 5 158 1 1 166 5 5 167 1 1 168 1 1 169 1 1 170 1 1 171 1 1 172 1 1 180 8 8 181 45 45 182 68 68 183 12 12 184 3 3 196 2 2 198 4 4 199 1 1 210 1 1 211 4 4 212 2 2 213 1 1 226 2 2 227 1 1 228 4 4 229 3 3 230 1 1 240 1 1 243 7 7 244 1 1 254 1 1 255 20 20 256 156 156 257 36 36 258 14 14 259 2 2 268 3 3 269 1 1 270 27 27 271 153 153 272 36 36 273 13 13 274 2 2 //

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