MassBank Record: MPR02611

Mass Spectrum

Chemical Structure

ACCESSION: MPR02611
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; pos; NIB-0918
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-0918
COMMENT: NIB-0918(+)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 80.394 8
  251.1072 90.832 9
  253.086 98.956 10
  253.0862 168.756 17
  253.087 186.429 19
  253.0872 137.121 14
  265.085 107.226 11
  265.086 678.642 68
  265.0862 1598.293 160
  265.0863 2267.175 226
  265.087 2135.050 213
  265.0872 1323.583 132
  265.088 480.161 48
  266.089 75.135 8
  266.0892 180.647 18
  266.090 258.232 26
  266.0902 243.621 24
  266.091 150.359 15
  267.102 146.700 15
  267.1022 194.812 19
  267.103 171.361 17
  267.1032 97.180 10
  269.118 77.572 8
  269.1182 88.361 9
  280.105 83.544 8
  280.1052 121.642 12
  280.106 116.592 12
  280.1062 73.363 7
  281.117 82.304 8
  281.118 106.536 11
  281.1182 90.253 9
  282.089 140.610 14
  282.0892 206.934 21
  282.090 200.830 20
  282.0902 128.542 13
  284.105 96.248 10
  284.1052 86.701 9
  285.112 110.056 11
  285.113 161.019 16
  285.1132 155.335 16
  285.114 98.415 10
  297.104 75.080 8
  297.107 109.557 11
  297.108 94.839 9
  297.109 106.837 11
  297.110 81.318 8
  297.1102 108.465 11
  297.111 135.640 14
  297.1112 580.081 58
  297.112 3257.914 325
  297.1122 7308.854 730
  297.113 10000.000 999
  297.1132 9102.247 909
  297.114 5427.341 542
  297.1142 1857.397 186
  297.115 217.998 22
  297.1152 81.960 8
  297.116 100.555 10
  297.1162 92.507 9
  297.117 142.949 14
  297.1172 105.155 11
  297.119 78.886 8
  297.120 71.916 7
  298.115 108.569 11
  298.1152 377.427 38
  298.116 679.282 68
  298.1162 785.112 78
  298.117 606.520 61
  298.1172 296.636 30
  298.118 72.552 7
  299.127 153.176 15
  299.1272 711.423 71
  299.128 1475.420 147
  299.1282 1905.924 190
  299.129 1643.435 164
  299.1292 920.154 92
  299.130 285.973 29
  300.130 78.969 8
  300.131 142.095 14
  300.1312 163.833 16
  300.132 125.272 13
  310.144 77.800 8
  310.1442 105.198 11
  310.145 94.692 9
  311.127 299.634 30
  311.1272 944.976 94
  311.128 1611.847 161
  311.1282 1783.466 178
  311.129 1317.233 132
  311.1292 608.244 61
  311.130 135.690 14
  312.131 125.026 12
  312.1312 201.171 20
  312.132 211.859 21
  312.1322 148.334 15
  313.143 136.962 14
  313.1432 285.805 29
  313.144 370.603 37
  313.1442 320.125 32
  313.145 179.048 18
//