ACCESSION: MSBNK-Kazusa-KZ000213
RECORD_TITLE: Harmaline; GC-EI-TOF; MS; 1 TMS; BP:174
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01517_P000161

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$LINK: CAS 304-21-2
CH$LINK: KEGG C06536
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 3187.5
AC$CHROMATOGRAPHY: RETENTION_TIME 1300.11 sec

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

PK$SPLASH: splash10-00di-2900000000-5a24b8eb3a48b990e727
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  83 1 1
  84 7 7
  85 8 8
  86 435 435
  87 44 44
  88 23 23
  89 81 81
  90 13 13
  91 5 5
  92 2 2
  93 1 1
  98 2 2
  99 4 4
  100 200 200
  101 43 43
  102 42 42
  103 20 20
  104 7 7
  105 2 2
  106 1 1
  107 1 1
  108 2 2
  113 6 6
  114 14 14
  115 26 26
  116 45 45
  117 37 37
  118 7 7
  119 4 4
  120 1 1
  121 1 1
  122 1 1
  126 1 1
  127 6 6
  128 13 13
  129 19 19
  130 61 61
  131 23 23
  132 11 11
  133 4 4
  134 1 1
  135 1 1
  140 4 4
  141 5 5
  142 21 21
  143 12 12
  144 21 21
  145 10 10
  146 14 14
  147 4 4
  148 2 2
  149 1 1
  153 1 1
  154 3 3
  155 8 8
  156 10 10
  157 23 23
  158 22 22
  159 32 32
  160 16 16
  161 3 3
  162 1 1
  167 1 1
  168 2 2
  169 7 7
  170 16 16
  171 7 7
  172 13 13
  173 9 9
  174 999 999
  175 197 197
  176 86 86
  177 10 10
  178 2 2
  182 1 1
  183 3 3
  184 10 10
  185 39 39
  186 13 13
  187 4 4
  188 3 3
  189 2 2
  190 49 49
  191 9 9
  192 4 4
  197 1 1
  198 9 9
  199 15 15
  200 54 54
  201 18 18
  202 11 11
  203 2 2
  204 1 1
  211 1 1
  212 2 2
  213 24 24
  214 8 8
  215 7 7
  216 17 17
  217 8 8
  218 3 3
  227 1 1
  228 1 1
  229 3 3
  230 3 3
  231 7 7
  232 3 3
  241 1 1
  242 1 1
  243 5 5
  244 3 3
  245 2 2
  257 7 7
  258 5 5
  259 4 4
  260 1 1
  271 1 1
  273 2 2
  286 2 2
  287 1 1
  288 1 1
  289 1 1
  374 2 2
  375 1 1
  405 4 4
  406 1 1
//