MassBank Record: JP002228



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

ACCESSION: JP002228
RECORD_TITLE: TRANS-ACONITIC ACID TRIMETHYL 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$NAME: TRANS-ACONITIC ACID TRIMETHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H12O6 CH$EXACT_MASS: 216.06339 CH$SMILES: COC(=O)CC(=CC(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+
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$SPLASH: splash10-01bi-2900000000-e5e0d24f5aeb8dcff78a PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 43 0.7 7 45 5.6 56 47 0.9 9 50 0.32 3 51 9.6 96 52 8.9 89 53 38 380 54 0.63 6 55 16.9 169 56 0.7 7 58 0.7 7 59 4.81 48 60 0.9 9 61 0.9 9 63 1.1 11 65 0.14 1 66 0.7 7 67 8.6 86 68 3.9 39 69 0.65 7 70 0.9 9 71 0.9 9 75 7.5 75 79 0.7 7 80 4.2 42 81 9.3 93 82 5.1 51 83 2.88 29 84 4.6 46 85 4.6 46 86 1.1 11 87 0.21 2 89 1.4 14 95 2.8 28 96 0.9 9 97 0.42 4 98 0.7 7 99 1.1 11 101 3.9 39 107 0.23 2 108 4.4 44 110 9.8 98 111 63.6 636 112 1.43 14 113 4.9 49 114 1.4 14 115 0.9 9 116 0.14 1 123 8.4 84 124 1.1 11 127 9.1 91 129 0.93 9 130 0.9 9 133 1.8 18 136 0.7 7 137 0.07 1 138 20.1 201 139 66.6 666 140 7.5 75 142 0.16 2 143 7.5 75 144 0.9 9 147 0.7 7 151 0.32 3 152 0.9 9 155 9.3 93 156 2.5 25 157 1.1 11 166 99.99 999 167 53 530 168 5.1 51 169 0.09 1 170 23.4 234 171 61.7 617 172 6.1 61 173 0.11 1 183 1.4 14 198 31.9 319 199 41 410 200 0.49 5 201 0.7 7 215 3.7 37 //