MassBank Record: MPR02615

Mass Spectrum

Chemical Structure

ACCESSION: MPR02615
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; pos; NIB-0922
DATE: 2015.12.28 (Created 2015.12.28)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0922
COMMENT: NIB-0922(+)magnoflorineMS2.jdx
COMMENT: SHIN-I
CH$NAME: Magnoflorine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H24NO4
CH$EXACT_MASS: 342.17053
CH$SMILES: COc(c4)c(O)c(c(c4)2)c(c(O)3)c(c1cc(OC)3)[C@]([H])(C2)[N+1](C)(C)CC1
CH$IUPAC: InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
CH$LINK: CAS 2141-09-5
CH$LINK: KEGG C09581
CH$LINK: NIKKAJI J9.488I
AC$INSTRUMENT: Orbitrap Velos Pro, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME YMC YMC-Triart C18 (2.0 x 150 mm x 3.0um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5% (0 min) to 5 % (2 min) to 95 % (18 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % HCOOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 342.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  251.107 76.506 8
  251.1072 87.241 9
  251.108 65.663 7
  253.086 108.387 11
  253.0862 170.664 17
  253.087 178.030 18
  253.0872 123.029 12
  265.085 203.949 20
  265.086 796.259 80
  265.0862 1624.811 162
  265.087 2111.156 211
  265.0872 1835.037 183
  265.0873 1023.674 102
  265.088 297.550 30
  266.089 102.144 10
  266.0892 216.024 22
  266.090 286.508 29
  266.0902 252.927 25
  266.091 143.004 14
  267.101 72.713 7
  267.102 141.329 14
  267.1022 175.566 18
  267.103 145.014 14
  267.1032 75.092 8
  269.118 79.654 8
  269.1182 88.228 9
  280.105 98.375 10
  280.1052 129.076 13
  280.106 112.430 11
  281.117 83.984 8
  281.118 101.741 10
  281.1182 82.103 8
  282.089 136.346 14
  282.0892 185.624 19
  282.090 167.407 17
  282.0902 96.699 10
  284.104 89.108 9
  284.105 111.263 11
  284.1052 91.691 9
  285.112 138.989 14
  285.113 192.157 19
  285.1132 176.546 18
  285.114 104.397 10
  297.105 65.156 7
  297.1052 130.178 13
  297.108 87.584 9
  297.110 124.612 12
  297.111 132.051 13
  297.1112 1013.083 101
  297.112 3908.056 390
  297.1122 7829.494 782
  297.113 10000.000 999
  297.1132 8540.759 853
  297.114 4665.359 466
  297.1142 1307.368 131
  297.115 190.678 19
  297.1152 145.671 15
  297.116 83.048 8
  297.1162 86.354 9
  297.118 80.656 8
  297.119 67.434 7
  297.120 70.192 7
  297.121 109.017 11
  298.115 186.022 19
  298.1152 521.455 52
  298.116 856.202 86
  298.1162 925.334 92
  298.117 664.262 66
  298.1172 287.629 29
  299.127 229.226 23
  299.1272 817.917 82
  299.128 1566.920 157
  299.1282 1931.052 193
  299.129 1591.081 159
  299.1292 830.280 83
  299.130 214.039 21
  300.130 91.390 9
  300.131 156.727 16
  300.1312 174.292 17
  300.132 127.502 13
  310.144 87.550 9
  310.1442 107.696 11
  310.145 87.980 9
  311.127 370.704 37
  311.1272 995.842 99
  311.128 1587.118 159
  311.1282 1670.507 167
  311.129 1165.066 116
  311.1292 484.922 48
  311.130 78.634 8
  312.130 69.255 7
  312.131 166.445 17
  312.1312 242.199 24
  312.132 233.647 23
  312.1322 147.253 15
  313.143 140.162 14
  313.1432 271.791 27
  313.144 338.293 34
  313.1442 281.365 28
  313.145 148.367 15
//