MassBank Record: JP003329



 BUTYL 12-CARBOXYMETHYL-9-OCTADECENOATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP003329
RECORD_TITLE: BUTYL 12-CARBOXYMETHYL-9-OCTADECENOATE; 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$NAME: BUTYL 12-CARBOXYMETHYL-9-OCTADECENOATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C24H44O4 CH$EXACT_MASS: 396.32396 CH$SMILES: CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)CC(O)=O CH$IUPAC: InChI=1S/C24H44O4/c1-3-5-7-14-17-22(21-23(25)26)18-15-12-10-8-9-11-13-16-19-24(27)28-20-6-4-2/h12,15,22H,3-11,13-14,16-21H2,1-2H3,(H,25,26)/b15-12+
AC$INSTRUMENT: JEOL JMS-01-SG-2 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0lea-9400000000-22aa4328ab64d5f7c923 PK$NUM_PEAK: 89 PK$PEAK: m/z int. rel.int. 53 11.1 111 54 99.99 999 55 48.3 483 56 67.7 677 57 4 40 58 2.7 27 59 12.7 127 60 0.67 7 65 3.4 34 66 4.2 42 67 82.2 822 68 3.35 34 69 59.6 596 70 11.5 115 71 10.8 108 73 1.11 11 77 5.5 55 78 3.1 31 79 24.5 245 80 1.81 18 81 89.4 894 82 39.7 397 83 5.7 57 84 1.89 19 85 8.8 88 87 5.5 55 91 7.3 73 93 1.58 16 94 16.4 164 95 48.8 488 96 35.9 359 97 3.88 39 98 25.8 258 99 7.6 76 101 7.1 71 105 0.38 4 106 3.8 38 107 10.4 104 108 10.2 102 109 2.62 26 110 22.2 222 111 13.3 133 112 6.5 65 113 0.84 8 114 3.2 32 115 6.5 65 116 3 30 117 0.8 8 119 5.2 52 121 12.2 122 122 10.8 108 123 2.04 20 124 19.1 191 125 8.3 83 127 4.4 44 129 0.72 7 133 4 40 135 11.9 119 136 8.6 86 137 1.43 14 138 11.8 118 139 6.3 63 141 4.3 43 147 0.54 5 148 5.1 51 149 8.5 85 150 15.8 158 151 1.01 10 152 6.7 67 153 5.4 54 155 10.6 106 157 0.42 4 159 24.5 245 163 5.2 52 164 13.5 135 165 1.06 11 166 17.3 173 167 8.5 85 171 7.1 71 177 0.4 4 178 8.8 88 179 5 50 180 5.1 51 181 0.47 5 183 3.8 38 185 4.4 44 195 5.1 51 208 0.52 5 209 3.4 34 //