MassBank Record: JP003328



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

ACCESSION: JP003328
RECORD_TITLE: METHYL 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$NAME: METHYL 12-CARBOXYMETHYL-9-OCTADECENOATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H38O4 CH$EXACT_MASS: 354.27701 CH$SMILES: CCCCCCC(CC=CCCCCCCCC(=O)OC)CC(O)=O CH$IUPAC: InChI=1S/C21H38O4/c1-3-4-5-12-15-19(18-20(22)23)16-13-10-8-6-7-9-11-14-17-21(24)25-2/h10,13,19H,3-9,11-12,14-18H2,1-2H3,(H,22,23)/b13-10+
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$SPLASH: splash10-0f6x-9210000000-681dcaba464fd53e8045 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 43 99.99 999 44 6.5 65 45 3.2 32 53 17.5 175 54 60.5 605 55 5.8 58 56 8.8 88 58 1.25 13 66 3.6 36 67 43.8 438 68 22.4 224 69 2.82 28 70 4.4 44 71 3.5 35 74 35.2 352 75 0.4 4 77 3.1 31 79 12.6 126 80 10.5 105 81 4.08 41 82 27.8 278 83 16.2 162 84 8.8 88 85 0.4 4 87 13.2 132 93 7.3 73 94 8.8 88 95 2.4 24 96 27.4 274 97 17.1 171 98 11.4 114 101 0.23 2 107 4.4 44 108 5.9 59 109 13.8 138 110 1.47 15 111 6.1 61 113 2.3 23 115 3.1 31 121 0.43 4 122 5.6 56 123 9.2 92 124 13.2 132 125 0.4 4 135 4.2 42 136 4.3 43 137 5.3 53 138 0.69 7 149 3.4 34 150 11.2 112 151 4.1 41 152 0.42 4 164 5.7 57 165 3.7 37 166 6.8 68 178 0.29 3 208 2.8 28 220 2.8 28 262 9.6 96 263 0.92 9 264 3.1 31 294 52.5 525 295 11.2 112 296 2.2 22 //