MassBank Record: JP002844



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

ACCESSION: JP002844
RECORD_TITLE: BETA-PATCHOULENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: BETA-PATCHOULENE CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H24 CH$EXACT_MASS: 204.18780 CH$SMILES: [H]C(C)(C3)C(C1)=C(C3)C(C)(C2)C(C)(C)C([H])(C2)1 CH$IUPAC: InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,15-/m0/s1
AC$INSTRUMENT: Unknown AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0903-5900000000-98fb1b9bfd6b9c8dce55 PK$NUM_PEAK: 114 PK$PEAK: m/z int. rel.int. 26 1 10 27 10.3 103 29 12.7 127 31 0.2 2 37 0.5 5 39 14 140 40 2 20 41 4.57 46 42 2.7 27 43 12.5 125 50 1.2 12 51 0.48 5 52 2.3 23 53 13.3 133 54 1.3 13 55 2.78 28 56 2 20 57 3.8 38 58 0.8 8 59 0.11 1 63 2.1 21 64 2.1 21 65 9.5 95 66 0.25 3 67 11.7 117 68 1.5 15 69 17.7 177 70 0.15 2 71 2.7 27 72 1 10 73 0.5 5 74 0.08 1 75 1.5 15 76 1 10 77 21.7 217 78 0.63 6 79 25.1 251 80 3.5 35 81 14.3 143 82 0.17 2 83 2.1 21 84 0.8 8 85 0.8 8 87 0.05 1 88 1 10 89 1.5 15 90 0.8 8 91 3.92 39 92 7 70 93 50 500 94 8.3 83 95 1.27 13 96 6.3 63 97 1 10 101 0.5 5 102 0.12 1 103 4.5 45 104 3 30 105 53.7 537 106 0.08 1 107 29.7 297 108 12.1 121 109 5.3 53 110 0.01 0 115 8 80 116 4.1 41 117 9 90 118 0.31 3 119 71.7 717 120 11.3 113 121 11 110 122 0.43 4 123 2 20 127 2.5 25 128 5.5 55 129 0.57 6 130 3.3 33 131 7.7 77 132 2.5 25 133 0.34 3 134 10.3 103 135 32 320 136 6.1 61 137 0.12 1 141 1.5 15 142 1 10 143 1.5 15 144 0.11 1 145 7.1 71 146 1.8 18 147 22.5 225 148 0.07 1 149 2.1 21 150 0.5 5 157 0.5 5 159 0.32 3 160 2.5 25 161 99.99 999 162 16.3 163 163 0.02 0 173 0.8 8 174 0.5 5 175 8 80 176 0.37 4 177 1 10 187 0.6 6 188 1.2 12 189 0.86 9 190 14.1 141 191 1 10 202 0.5 5 204 0.5 5 205 8.7 87 206 0.5 5 //