MassBank Record: JP002653



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

ACCESSION: JP002653
RECORD_TITLE: 3-INDOLEBUTYRIC 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$NAME: 3-INDOLEBUTYRIC ACID METHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H15NO2 CH$EXACT_MASS: 217.11028 CH$SMILES: COC(=O)CCCc(c1)c(c2)c(ccc2)n1 CH$IUPAC: InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3
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$SPLASH: splash10-014l-2920000000-52fdd1c03c70a3ca305a PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 42 9.8 98 51 14.3 143 55 4.5 45 63 0.65 7 65 15.6 156 75 4.5 45 76 5.2 52 77 4.18 42 78 5.2 52 79 5.2 52 89 5.2 52 102 1.17 12 103 26.1 261 115 15.6 156 116 4.5 45 117 0.91 9 127 4.5 45 128 11.1 111 129 21.5 215 130 8.56 86 131 49.6 496 142 7.1 71 143 90.8 908 144 2.48 25 156 16.3 163 157 5.2 52 186 39.2 392 187 0.52 5 217 99.99 999 218 1.1 11 //