MassBank Record: MPR02639

Mass Spectrum

Chemical Structure

ACCESSION: MPR02639
RECORD_TITLE: Magnoflorine; LC-ESI-ITFT; MS2; neg; NIB-0923
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-0923
COMMENT: NIB-0923(-)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 24.766 2
  282.090 45.060 5
  282.0902 53.039 5
  282.0903 41.870 4
  282.091 20.975 2
  310.108 37.590 4
  310.109 54.427 5
  310.1092 51.548 5
  310.110 31.639 3
  322.594 20.784 2
  323.436 26.751 3
  323.437 29.406 3
  323.4372 21.844 2
  325.099 27.730 3
  325.103 20.683 2
  325.105 19.900 2
  325.107 26.239 3
  325.109 23.795 2
  325.110 28.086 3
  325.112 22.322 2
  325.113 32.057 3
  325.114 29.413 3
  325.115 20.500 2
  325.1152 21.760 2
  325.116 39.067 4
  325.117 32.820 3
  325.118 28.914 3
  325.119 20.911 2
  325.1192 45.423 5
  325.120 59.698 6
  325.121 22.541 2
  325.122 47.503 5
  325.123 60.349 6
  325.1232 29.095 3
  325.124 79.632 8
  325.1242 21.008 2
  325.125 66.448 7
  325.126 103.966 10
  325.1262 50.020 5
  325.127 96.329 10
  325.128 28.197 3
  325.129 78.254 8
  325.1292 38.366 4
  325.130 148.953 15
  325.1302 1596.109 159
  325.131 5025.014 502
  325.1312 8794.313 879
  325.132 10000.000 999
  325.133 7592.856 759
  325.1332 3597.976 359
  325.134 784.572 78
  325.1342 129.722 13
  325.135 86.645 9
  325.1352 71.286 7
  325.136 108.273 11
  325.137 60.783 6
  325.138 29.485 3
  325.1382 41.052 4
  325.139 68.281 7
  325.1392 101.931 10
  325.140 38.596 4
  325.1402 44.423 4
  325.141 31.020 3
  325.142 49.403 5
  325.143 84.737 8
  325.1432 19.802 2
  325.144 29.339 3
  325.145 27.553 3
  325.1452 24.738 2
  325.146 43.361 4
  325.147 33.276 3
  325.148 24.651 2
  325.149 35.353 4
  325.150 29.942 3
  325.151 25.837 3
  325.152 27.354 3
  325.154 19.413 2
  325.156 29.492 3
  325.158 23.766 2
  325.159 20.665 2
  325.164 25.077 3
  325.171 20.888 2
  326.133 114.880 11
  326.134 435.800 44
  326.135 851.840 85
  326.1352 1060.713 106
  326.136 883.635 88
  326.1362 472.086 47
  326.137 131.329 13
  326.840 26.115 3
  326.841 30.314 3
  326.8412 23.733 2
  327.700 20.132 2
  341.157 39.776 4
  341.1572 173.705 17
  341.158 368.384 37
  341.159 489.044 49
  341.1592 433.597 43
  341.160 249.772 25
  341.1602 79.159 8
//