MassBank Record: MPR00095

Mass Spectrum

Chemical Structure

ACCESSION: MPR00095
RECORD_TITLE: Magnoflorin; LC-ESI-ITFT; MS2; neg; [M-2H]-
DATE: 2016.01.25 (Created 2016.01.25)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: Magnoflorin
COMMENT: Standard
CH$NAME: Magnoflorin
CH$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$MASS_SPECTROMETRY: SCANNING_RANGE 100 to 2000
AC$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: BASE_PEAK 340.16
MS$FOCUSED_ION: ION_TYPE [M-2H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  282.090 31.863 3
  282.0902 48.497 5
  282.091 48.561 5
  282.0912 32.033 3
  310.108 29.743 3
  310.109 53.658 5
  310.1092 63.234 6
  310.110 49.727 5
  310.111 24.680 2
  312.125 20.067 2
  312.1252 26.075 3
  312.126 22.600 2
  323.436 24.352 2
  323.437 30.631 3
  323.438 25.530 3
  325.097 22.870 2
  325.102 19.925 2
  325.103 24.241 2
  325.106 22.093 2
  325.111 31.607 3
  325.112 30.325 3
  325.113 24.277 2
  325.114 23.744 2
  325.115 38.070 4
  325.116 31.902 3
  325.117 31.077 3
  325.118 29.933 3
  325.120 44.619 4
  325.1202 24.332 2
  325.121 47.825 5
  325.1212 26.768 3
  325.122 31.907 3
  325.123 73.768 7
  325.1232 35.141 4
  325.124 41.258 4
  325.125 58.378 6
  325.126 82.090 8
  325.127 31.073 3
  325.1272 86.370 9
  325.128 53.182 5
  325.1282 39.448 4
  325.129 40.287 4
  325.130 76.655 8
  325.131 730.834 73
  325.1312 3529.241 353
  325.132 7547.743 754
  325.1322 10000.000 999
  325.133 8835.214 883
  325.1332 5083.414 508
  325.134 1637.016 164
  325.135 147.956 15
  325.1352 31.712 3
  325.136 25.326 3
  325.1362 102.448 10
  325.137 65.515 7
  325.1372 56.659 6
  325.138 54.353 5
  325.140 69.603 7
  325.141 66.437 7
  325.1412 38.022 4
  325.142 30.184 3
  325.143 68.008 7
  325.1432 25.731 3
  325.144 35.365 4
  325.145 40.195 4
  325.146 23.340 2
  325.1462 46.155 5
  325.147 35.035 3
  325.148 29.874 3
  325.150 21.164 2
  325.151 35.950 4
  325.152 28.198 3
  325.154 26.025 3
  325.155 28.777 3
  325.156 22.335 2
  325.157 20.794 2
  325.159 20.452 2
  325.161 23.003 2
  325.164 21.588 2
  325.169 20.572 2
  326.134 147.221 15
  326.135 373.508 37
  326.1352 559.938 56
  326.136 555.198 55
  326.137 364.714 36
  326.1372 143.502 14
  326.138 22.664 2
  326.840 21.949 2
  326.841 30.705 3
  326.842 28.589 3
  340.156 20.756 2
  340.1562 20.643 2
  341.157 47.434 5
  341.158 344.140 34
  341.1582 859.296 86
  341.159 1273.446 127
  341.160 1249.577 125
  341.1602 811.550 81
  341.161 314.446 31
  341.1612 48.805 5
//