MassBank Record: MPR00080

Mass Spectrum

Chemical Structure

ACCESSION: MPR00080
RECORD_TITLE: Rutaecarpine; LC-ESI-ITFT; MS2; pos
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: Rutaecarpine
COMMENT: Standard
CH$NAME: Rutaecarpine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C18H13N3O
CH$EXACT_MASS: 287.10586
CH$SMILES: c(c5)cc(N=1)c(c5)C(=O)N(C4)C1c(n2)c(C4)c(c3)c(ccc3)2
CH$IUPAC: InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
CH$LINK: CAS 84-26-4
CH$LINK: KEGG C09238
CH$LINK: NIKKAJI J4.894A
AC$INSTRUMENT: LTQ Orbitrap XL, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: BASE_PEAK 288.11
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  120.043 421.464 42
  120.044 572.118 57
  120.0442 478.485 48
  135.115 347.407 35
  135.116 316.247 32
  142.064 384.404 38
  142.0642 539.822 54
  142.065 432.956 43
  145.039 459.164 46
  145.040 621.367 62
  145.0402 490.963 49
  167.058 422.297 42
  167.059 666.849 67
  167.060 760.565 76
  167.061 522.433 52
  169.074 520.378 52
  169.075 757.582 76
  169.076 662.909 66
  169.077 385.527 39
  177.065 489.984 49
  177.066 798.114 80
  177.067 914.518 91
  177.068 639.370 64
  177.069 329.001 33
  185.067 317.346 32
  185.069 693.320 69
  185.070 1113.153 111
  185.071 1202.704 120
  185.072 796.547 80
  185.073 382.710 38
  235.086 346.706 35
  243.088 452.986 45
  243.090 741.349 74
  243.092 836.623 84
  243.093 564.283 56
  244.083 480.452 48
  244.085 815.236 81
  244.087 1013.028 101
  244.088 751.487 75
  244.090 404.143 40
  245.105 309.973 31
  246.101 307.129 31
  246.103 309.653 31
  247.085 346.503 35
  260.115 382.358 38
  260.116 573.619 57
  260.118 570.021 57
  260.120 350.990 35
  261.100 391.242 39
  261.102 339.118 34
  262.096 397.119 40
  262.098 331.308 33
  270.098 354.939 35
  270.100 626.628 63
  270.102 848.218 85
  270.104 695.259 69
  270.106 396.330 40
  271.080 863.013 86
  271.082 2391.258 239
  271.084 4052.295 405
  271.086 5185.468 518
  271.088 3967.738 396
  271.090 2273.333 227
  271.092 664.329 66
  272.085 346.683 35
  272.087 659.698 66
  272.089 983.255 98
  272.091 1037.788 104
  272.092 734.631 73
  272.094 411.211 41
  273.082 719.007 72
  273.084 1971.499 197
  273.086 3942.044 394
  273.088 6075.287 607
  273.090 6223.393 622
  273.092 4039.269 404
  273.094 1936.233 193
  273.096 398.023 40
  274.089 389.728 39
  274.091 713.226 71
  274.093 975.016 97
  274.095 780.997 78
  274.097 435.410 43
  288.103 534.811 53
  288.105 1363.088 136
  288.108 3699.494 370
  288.110 6842.703 684
  288.112 10000.000 999
  288.114 9448.552 944
  288.116 5958.182 595
  288.118 2701.011 270
  288.120 573.935 57
  289.108 588.362 59
  289.110 1441.594 144
  289.112 3656.868 365
  289.114 6156.145 615
  289.116 7978.517 797
  289.118 6264.711 626
  289.120 3657.843 365
  289.123 1131.646 113
//