MassBank Record: JP002182



 18-METHYLNONADECANOIC ACID METHYL ESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002182
RECORD_TITLE: 18-METHYLNONADECANOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 18-METHYLNONADECANOIC ACID METHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H42O2 CH$EXACT_MASS: 326.31848 CH$SMILES: COC(=O)CCCCCCCCCCCCCCCCC(C)C CH$IUPAC: InChI=1S/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23-3/h20H,4-19H2,1-3H3
AC$INSTRUMENT: JEOL JMS-01-SG AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00g0-9210000000-ba013b95508c28e6474f PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 43 3.1 31 44 1 10 54 2 20 55 3.6 36 56 9.7 97 57 36.3 363 60 1 10 67 0.45 5 68 2 20 69 23.4 234 70 2.7 27 71 1.29 13 73 1 10 74 99.99 999 75 33.9 339 77 0.17 2 79 1.7 17 81 4.1 41 82 2 20 83 1.36 14 84 4.1 41 85 5.9 59 87 83.5 835 88 0.62 6 91 1 10 93 2 20 95 3.4 34 97 1.43 14 98 4.1 41 99 3.1 31 101 9 90 102 0.13 1 108 1.7 17 109 3.4 34 111 6.6 66 112 0.1 1 113 2 20 115 3.1 31 118 1 10 119 0.1 1 121 2 20 123 1.7 17 125 3.1 31 129 0.83 8 130 2.7 27 134 1 10 135 1 10 136 0.1 1 139 2.4 24 143 27.9 279 144 3.8 38 149 0.1 1 150 1.3 13 156 1 10 157 4.8 48 171 0.59 6 172 2.4 24 185 6.2 62 186 1.3 13 199 1.04 10 200 2.4 24 210 1 10 213 2.7 27 214 0.2 2 221 1 10 224 1 10 225 1 10 227 0.87 9 228 2.4 24 237 1 10 241 6.6 66 242 0.17 2 253 1 10 255 4.5 45 256 1.3 13 262 0.13 1 269 1.7 17 270 1.3 13 271 1.7 17 277 0.2 2 278 1 10 279 1 10 283 13.6 136 284 0.34 3 295 2 20 297 1 10 326 18.1 181 327 0.45 5 328 1 10 //