ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000713
RECORD_TITLE: 7-ACETAMINO-3',4'-METHYLENDIOXYFLAVANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKATORI M, DEPT. OF CHEMISTRY, FAC. OF EDUC., FUKUSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 7-ACETAMINO-3',4'-METHYLENDIOXYFLAVANONE
CH$NAME: 7-ACETAMIDO-2-(3,4-METHYLENEDIOXYPHENYL)CHROMAN-4-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₅NO₅
CH$EXACT_MASS: 325.09502
CH$SMILES: CC(=O)Nc(c4)cc(O1)c(c4)C(=O)CC1c(c2)cc(O3)c(OC3)c2
CH$IUPAC: InChI=1S/C18H15NO5/c1-10(20)19-12-3-4-13-14(21)8-16(24-17(13)7-12)11-2-5-15-18(6-11)23-9-22-15/h2-7,16H,8-9H2,1H3,(H,19,20)
CH$LINK: INCHIKEY YQXREYWEDQXUNV-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-06-H
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-000b-5901000000-d854bb2c20222d021528
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  32 2.4 24
  39 3.8 38
  41 2.5 25
  42 0.22 2
  43 41.6 416
  44 4 40
  45 11.9 119
  51 0.43 4
  52 2.9 29
  53 2.1 21
  60 7.7 77
  62 0.13 1
  63 7.1 71
  64 2 20
  65 3.2 32
  69 0.26 3
  77 2.4 24
  78 3.1 31
  79 4.2 42
  80 0.33 3
  89 14.7 147
  90 3.6 36
  91 5.1 51
  92 0.14 1
  106 1.7 17
  107 3.1 31
  108 1.5 15
  109 0.13 1
  117 2.8 28
  122 5.8 58
  135 54.4 544
  136 2.4 24
  137 3.6 36
  145 3.4 34
  146 1.8 18
  147 2.56 26
  148 99.99 999
  149 16.4 164
  150 1.7 17
  151 0.24 2
  161 2.8 28
  162 3.8 38
  175 2.7 27
  176 0.15 2
  178 6.6 66
  193 2.6 26
  204 8.6 86
  254 0.22 2
  255 3 30
  266 1.3 13
  282 4.5 45
  283 0.27 3
  297 1.4 14
  308 2.3 23
  324 18.4 184
  325 5.84 58
  326 10.7 107
  327 2 20
//