ACCESSION: MSBNK-RIKEN-PR010121
RECORD_TITLE: Harmaline; GC-EI-TOF; MS; 1 TMS; BP:174
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Harmaline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₃H₁₄N₂O
CH$EXACT_MASS: 214.11061
CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1
CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
CH$LINK: CAS 6027-98-1
CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 2819.1
AC$CHROMATOGRAPHY: RETENTION_TIME 612.979 sec

MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: DERIVATIVE_FORM C16H22N2OSi
MS$FOCUSED_ION: DERIVATIVE_MASS 286.15014
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-5900000000-7ecc052fde7d960b77f1
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  60 11 11
  61 6 6
  62 2 2
  63 6 6
  64 1 1
  65 2 2
  70 4 4
  71 3 3
  72 9 9
  73 541 541
  74 52 52
  75 23 23
  76 4 4
  77 10 10
  78 3 3
  79 2 2
  83 1 1
  84 3 3
  85 3 3
  86 253 253
  87 24 24
  88 12 12
  89 43 43
  90 6 6
  91 2 2
  92 1 1
  98 1 1
  99 2 2
  100 106 106
  101 21 21
  102 21 21
  103 9 9
  104 2 2
  105 1 1
  108 1 1
  113 2 2
  114 6 6
  115 13 13
  116 22 22
  117 17 17
  118 3 3
  119 2 2
  126 1 1
  127 3 3
  128 7 7
  129 9 9
  130 29 29
  131 13 13
  132 6 6
  133 2 2
  134 1 1
  140 2 2
  141 3 3
  142 10 10
  143 6 6
  144 11 11
  145 5 5
  146 4 4
  147 2 2
  148 1 1
  154 2 2
  155 4 4
  156 6 6
  157 12 12
  158 14 14
  159 18 18
  160 10 10
  161 1 1
  162 1 1
  168 2 2
  169 4 4
  170 9 9
  171 4 4
  172 10 10
  173 5 5
  174 999 999
  175 157 157
  176 75 75
  177 9 9
  178 1 1
  183 1 1
  184 5 5
  185 19 19
  186 7 7
  187 2 2
  188 1 1
  189 1 1
  190 33 33
  191 6 6
  192 3 3
  198 4 4
  199 7 7
  200 26 26
  201 9 9
  202 6 6
  203 1 1
  204 1 1
  212 1 1
  213 15 15
  214 4 4
  215 3 3
  216 9 9
  217 4 4
  218 1 1
  228 1 1
  229 1 1
  230 1 1
  231 2 2
  232 1 1
  243 2 2
  244 1 1
  245 1 1
  257 3 3
  258 2 2
  259 2 2
  273 1 1
  286 1 1
  289 1 1
  374 1 1
  405 5 5
  406 2 2
//