MassBank Record: MPR02634

Mass Spectrum

Chemical Structure

ACCESSION: MPR02634
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; neg; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 25.981 3
  282.090 44.733 4
  282.0902 49.975 5
  282.091 37.144 4
  310.108 30.834 3
  310.109 41.407 4
  310.1092 36.100 4
  323.436 28.767 3
  323.437 29.807 3
  323.438 20.456 2
  325.102 21.674 2
  325.104 20.555 2
  325.107 26.040 3
  325.109 20.906 2
  325.110 28.978 3
  325.111 19.995 2
  325.112 31.964 3
  325.113 21.329 2
  325.115 27.167 3
  325.1152 37.975 4
  325.116 25.786 3
  325.117 41.656 4
  325.119 34.256 3
  325.120 43.050 4
  325.1202 22.698 2
  325.121 53.391 5
  325.1212 27.073 3
  325.122 29.189 3
  325.1222 39.365 4
  325.123 59.602 6
  325.1232 25.358 3
  325.124 66.336 7
  325.125 19.986 2
  325.1252 49.905 5
  325.126 42.643 4
  325.1262 103.872 10
  325.127 79.727 8
  325.1272 86.269 9
  325.128 106.629 11
  325.1282 127.205 13
  325.129 82.780 8
  325.130 161.555 16
  325.1302 298.341 30
  325.131 1851.754 185
  325.1312 5447.786 544
  325.132 9127.892 912
  325.1322 10000.000 999
  325.133 7300.765 729
  325.1332 3288.652 329
  325.134 681.417 68
  325.135 170.997 17
  325.1352 111.162 11
  325.136 56.171 6
  325.1362 76.731 8
  325.137 121.808 12
  325.1372 135.380 14
  325.138 46.121 5
  325.1382 56.037 6
  325.139 36.766 4
  325.1392 65.303 7
  325.141 43.506 4
  325.142 30.991 3
  325.1422 41.448 4
  325.143 57.078 6
  325.1432 21.990 2
  325.144 42.293 4
  325.145 22.107 2
  325.146 42.739 4
  325.1462 57.545 6
  325.147 22.998 2
  325.148 36.177 4
  325.150 28.152 3
  325.151 38.222 4
  325.152 32.801 3
  325.154 24.265 2
  325.156 21.829 2
  325.1562 33.400 3
  325.159 20.987 2
  325.162 23.283 2
  325.164 19.903 2
  325.165 21.460 2
  326.133 30.627 3
  326.134 173.720 17
  326.1342 597.199 60
  326.135 1099.800 110
  326.1352 1302.880 130
  326.136 1031.133 103
  326.137 516.171 52
  326.1372 130.193 13
  326.138 23.702 2
  326.840 26.620 3
  326.841 30.946 3
  326.842 23.723 2
  341.157 22.035 2
  341.158 86.415 9
  341.1582 172.361 17
  341.159 217.981 22
  341.160 184.480 18
  341.1602 100.731 10
  341.161 29.823 3
//