MassBank Record: MPR01634
|
magnoflorine; LC-ESI-ITFT; MS2; pos; NIB-0749
Mass Spectrum
|
Chemical Structure
|
ACCESSION: MPR01634
RECORD_TITLE: magnoflorine; LC-ESI-ITFT; MS2; pos; NIB-0749
DATE: 2015.10.20 (Created 2015.10.20)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0749
COMMENT: NIB-0749(+)magnoflorineMS2.jdx
COMMENT: BOUI
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: LTQ Orbitrap XL, 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$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Thermo Fisher Scientific Hypersil GOLD C18 (2.1 x 100 mm x 1.9um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (0 min) to 30 % (20 min) to 100 % (30 min) to 100 % (35 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 342.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
237.091 493468.813 8
251.104 613059.625 10
251.106 903242.625 15
251.107 876693.313 15
251.109 555858.438 9
253.083 696659.563 12
253.085 1167222.875 20
253.086 1272500.375 21
253.088 919106.250 15
265.081 2278679.250 38
265.083 7761744.000 131
265.084 14151661.000 238
265.086 16641441.000 280
265.088 13061075.000 220
265.089 6436562.500 108
265.091 1515635.250 26
266.086 729440.750 12
266.088 1132935.125 19
266.090 1157371.875 20
266.091 770130.750 13
267.099 805128.375 14
267.101 1119794.125 19
267.102 1033154.563 17
267.104 614713.188 10
269.115 590993.625 10
269.117 708206.250 12
269.119 561823.063 9
279.096 457907.500 8
279.097 2300870.750 39
279.099 5094631.500 86
279.101 6965756.000 117
279.103 6340608.500 107
279.104 3752686.250 63
279.106 1229794.500 21
280.102 508322.344 9
280.104 737351.313 12
280.106 700589.688 12
281.114 505025.781 9
281.116 807217.375 14
281.118 843221.688 14
281.120 580393.500 10
282.085 592671.875 10
282.087 1108411.625 19
282.089 1310956.000 22
282.090 1018837.750 17
282.092 481554.438 8
284.102 679751.188 11
284.104 945242.500 16
284.105 868064.187 15
284.107 513200.094 9
285.108 427572.531 7
285.110 878832.313 15
285.112 1110520.375 19
285.114 922100.750 16
285.116 481015.375 8
297.100 464697.125 8
297.104 521486.813 9
297.105 2102743.250 35
297.107 15280397.000 257
297.109 39024512.000 658
297.111 59147500.000 997
297.113 59283552.000 999
297.115 39235360.000 661
297.117 15312361.000 258
297.119 2085037.125 35
298.110 680256.813 11
298.112 1985077.500 33
298.114 3275169.500 55
298.116 3511959.000 59
298.118 2471003.000 42
298.120 1021212.938 17
299.121 1428056.000 24
299.123 5196318.000 88
299.125 9869295.000 166
299.127 12010849.000 202
299.129 9760555.000 164
299.131 5025993.500 85
299.133 1288533.625 22
300.128 674687.438 11
300.130 843041.563 14
300.132 702600.938 12
310.142 649220.000 11
310.144 701174.125 12
310.146 499384.531 8
311.122 2921503.000 49
311.124 7631971.500 129
311.126 11775137.000 198
311.128 12005921.000 202
311.131 8104852.500 137
311.133 3256231.000 55
311.135 477627.063 8
312.128 969242.313 16
312.130 1410580.375 24
312.132 1347510.250 23
312.134 833949.000 14
313.138 771412.563 13
313.140 1685618.250 28
313.143 2279944.250 38
313.145 2052198.000 35
313.147 1194286.625 20
//