MassBank Record: JP000043



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

ACCESSION: JP000043
RECORD_TITLE: ORTHO TOLUIC ACID; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: TAJIMA SGUNMA COLLEGE OF TECHNOLOGY, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ORTHO TOLUIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H8O2 CH$EXACT_MASS: 136.05243 CH$SMILES: OC(=O)c(c1)c(C)ccc1 CH$IUPAC: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: INCHIKEY ZWLPBLYKEWSWPD-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6026161
AC$INSTRUMENT: HITACHI RMU-7M AC$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$SPLASH: splash10-00ko-9400000000-3ea21e5a2da3e36feaa4 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 27 4.57 46 29 1.36 14 37 2.17 22 38 5.43 54 39 29.13 291 40 2.61 26 41 4.89 49 43 3.59 36 44 2.72 27 45 9.4 94 50 8.15 82 51 14.46 145 52 2.88 29 53 3.75 38 59 8.15 82 61 2.66 27 62 7.06 71 63 18.64 186 64 4.89 49 65 37.07 371 66 2.5 25 77 11.68 117 79 4.08 41 89 17.93 179 90 75.71 757 91 99.99 999 92 8.8 88 93 1.58 16 105 2.88 29 107 1.09 11 118 84.89 849 119 24.73 247 120 2.06 21 121 5.43 54 135 2.5 25 136 56.3 563 137 4.89 49 138 3.42 34 //

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