MassBank Record: MPR02649

Mass Spectrum

Chemical Structure

ACCESSION: MPR02649
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0933
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-0933
COMMENT: NIB-0933(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 340.16
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  282.089 25.810 3
  282.090 42.806 4
  282.0902 46.457 5
  282.091 33.368 3
  310.108 22.586 2
  310.1082 46.225 5
  310.109 58.880 6
  310.1092 49.698 5
  310.110 26.437 3
  323.436 27.616 3
  323.437 26.583 3
  325.105 22.122 2
  325.107 25.964 3
  325.1072 26.169 3
  325.110 27.659 3
  325.111 29.771 3
  325.113 28.383 3
  325.114 32.549 3
  325.116 24.810 2
  325.117 29.292 3
  325.118 32.178 3
  325.1182 29.671 3
  325.119 30.814 3
  325.120 34.183 3
  325.1202 35.087 4
  325.121 43.723 4
  325.1212 23.986 2
  325.122 43.102 4
  325.1222 42.184 4
  325.123 42.517 4
  325.1232 39.984 4
  325.124 48.048 5
  325.125 42.487 4
  325.1252 63.239 6
  325.126 78.754 8
  325.1262 76.529 8
  325.127 54.735 5
  325.1272 46.776 5
  325.128 63.535 6
  325.1282 43.222 4
  325.129 62.816 6
  325.130 81.589 8
  325.1302 394.912 39
  325.131 2534.402 253
  325.1312 6484.618 648
  325.132 9900.096 989
  325.1322 10000.000 999
  325.133 6674.725 667
  325.1332 2629.065 263
  325.134 373.246 37
  325.135 149.780 15
  325.1352 43.572 4
  325.136 48.143 5
  325.1362 44.026 4
  325.137 65.093 7
  325.1372 80.899 8
  325.138 84.266 8
  325.1382 72.247 7
  325.139 63.680 6
  325.1392 66.072 7
  325.140 42.235 4
  325.141 44.883 4
  325.1412 57.213 6
  325.142 56.251 6
  325.1422 31.872 3
  325.143 43.756 4
  325.1432 25.847 3
  325.144 30.050 3
  325.1442 25.854 3
  325.145 30.203 3
  325.146 35.829 4
  325.1462 33.130 3
  325.147 26.149 3
  325.1472 28.137 3
  325.148 23.564 2
  325.1482 26.982 3
  325.149 25.822 3
  325.1492 32.611 3
  325.151 27.063 3
  325.152 25.893 3
  325.153 26.887 3
  325.154 25.396 3
  325.155 25.760 3
  325.161 23.716 2
  326.134 171.112 17
  326.1342 516.893 52
  326.135 884.477 88
  326.1352 988.634 99
  326.136 737.231 74
  326.137 340.220 34
  326.1372 70.835 7
  326.840 26.800 3
  326.841 28.362 3
  341.157 104.968 10
  341.158 355.923 36
  341.1582 649.403 65
  341.159 764.166 76
  341.160 600.629 60
  341.1602 297.221 30
  341.161 71.678 7
//