MassBank Record: MPR00055

Mass Spectrum

Chemical Structure

ACCESSION: MPR00055
RECORD_TITLE: Evodiamine; LC-ESI-ITFT; MS2; neg
DATE: 2016.01.25 (Created 2016.01.25)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: Evodiamine
COMMENT: Standard
CH$NAME: Evodiamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C19H17N3O
CH$EXACT_MASS: 303.13716
CH$SMILES: c(c5)cc(n1)c(c5)c(C4)c1C([H])(N(C)2)N(C4)C(=O)c(c3)c(ccc3)2
CH$IUPAC: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
CH$LINK: CAS 518-17-2
CH$LINK: KEGG C09187
CH$LINK: NIKKAJI J9.430G
AC$INSTRUMENT: LTQ Orbitrap XL, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: BASE_PEAK 302.13
MS$FOCUSED_ION: ION_TYPE [M-H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  116.050 10.459 1
  116.051 15.838 2
  116.0512 15.510 2
  116.052 9.365 1
  131.060 12.900 1
  131.061 21.429 2
  131.062 24.826 2
  131.0622 17.463 2
  131.063 9.121 1
  142.062 7.988 1
  142.063 11.444 1
  142.064 26.185 3
  142.065 76.337 8
  142.0652 143.234 14
  142.066 208.723 21
  142.067 190.001 19
  142.0672 116.171 12
  142.068 47.810 5
  142.069 9.147 1
  143.068 6.994 1
  143.0682 13.472 1
  143.069 18.567 2
  143.070 14.252 1
  143.071 7.684 1
  145.038 8.114 1
  145.039 21.309 2
  145.0392 54.446 5
  145.040 91.168 9
  145.041 113.879 11
  145.042 85.364 9
  145.0422 47.998 5
  145.043 13.046 1
  149.069 6.671 1
  149.070 19.222 2
  149.071 36.881 4
  149.072 55.318 6
  149.0722 53.790 5
  149.073 34.093 3
  149.074 15.472 2
  159.055 9.695 1
  159.056 15.946 2
  159.057 17.518 2
  159.0572 11.453 1
  167.061 8.865 1
  167.062 8.542 1
  168.068 6.828 1
  168.069 9.802 1
  168.0692 8.259 1
  169.069 10.365 1
  169.070 80.448 8
  169.071 173.135 17
  169.072 329.198 33
  169.0722 463.183 46
  169.073 935.949 94
  169.074 2637.032 263
  169.075 5743.050 574
  169.076 9130.474 912
  169.077 10000.000 999
  169.078 6781.725 677
  169.079 3471.688 347
  169.080 863.486 86
  169.081 119.433 12
  169.082 103.134 10
  169.083 140.067 14
  169.084 73.512 7
  169.0842 31.539 3
  169.090 106.116 11
  169.091 47.682 5
  169.092 23.042 2
  169.093 12.886 1
  170.072 17.147 2
  170.073 53.135 5
  170.074 67.920 7
  170.075 71.010 7
  170.076 63.010 6
  170.077 91.708 9
  170.078 248.094 25
  170.079 567.497 57
  170.0792 913.279 91
  170.080 1033.315 103
  170.081 713.345 71
  170.082 371.117 37
  170.083 94.925 9
  170.084 15.388 2
  170.085 11.786 1
  170.086 15.743 2
  170.087 9.111 1
  273.100 6.021 1
  273.102 9.621 1
  273.104 8.875 1
  274.132 7.379 1
  274.134 11.169 1
  274.136 9.970 1
  274.138 5.798 1
  287.106 7.936 1
  287.108 7.492 1
  302.116 7.218 1
  302.118 13.270 1
  302.120 11.900 1
  302.122 5.954 1
//