MassBank Record: MPR03407

Mass Spectrum

Chemical Structure

ACCESSION: MPR03407
RECORD_TITLE: Gomisin A; LC-ESI-ITFT; MS; pos; NIB-1145
DATE: 2016.09.07 (Created 2016.09.07)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-1145
COMMENT: NIB-1145(+)GomisinA.jdx
COMMENT: GOMISHI
CH$NAME: Gomisin A
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C23H28O7
CH$EXACT_MASS: 416.18350
CH$SMILES: COc(c4)c(OC)c(OC)c(c43)c(c(CC(C)C(C)(O)C3)1)c(OC)c(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1
CH$LINK: CAS 58546-54-6
CH$LINK: NIKKAJI J264.569F
AC$INSTRUMENT: LTQ Orbitrap Elite, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 270 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex C18 (2.1 x 150 mm x 2.6um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% to 2 % (5 min) to 98 % (30 min) to 98 % (35 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.87
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  155.134 111.959 11
  155.135 116.245 12
  189.070 143.660 14
  189.071 133.315 13
  219.195 129.006 13
  219.1952 204.251 20
  219.196 212.479 21
  219.197 141.669 14
  241.176 242.708 24
  241.177 392.846 39
  241.178 436.371 44
  241.179 302.599 30
  241.180 162.302 16
  279.159 138.720 14
  279.160 147.975 15
  330.110 118.167 12
  330.111 111.676 11
  337.142 139.371 14
  337.143 209.906 21
  337.145 202.060 20
  337.146 128.269 13
  353.138 135.635 14
  353.139 168.478 17
  353.140 127.096 13
  368.161 168.026 17
  368.163 184.024 18
  368.164 126.643 13
  369.167 128.592 13
  369.168 222.133 22
  369.170 310.057 31
  369.171 282.807 28
  369.173 177.852 18
  399.172 208.441 21
  399.173 415.212 41
  399.175 1270.720 127
  399.177 3895.112 389
  399.178 7093.595 709
  399.180 10000.000 999
  399.182 8674.396 867
  399.184 5292.743 529
  399.185 2148.544 215
  399.187 566.888 57
  399.189 193.796 19
  399.190 199.997 20
  399.192 129.451 13
  400.178 241.319 24
  400.180 765.746 76
  400.181 1553.722 155
  400.183 2395.804 239
  400.185 2399.931 240
  400.186 1551.119 155
  400.188 749.744 75
  400.190 201.748 20
  401.157 134.632 13
  401.159 211.454 21
  401.161 219.782 22
  401.162 144.836 14
  401.183 179.577 18
  401.185 304.512 30
  401.186 396.321 40
  401.188 318.524 32
  401.190 191.957 19
  415.211 141.448 14
  415.213 144.594 14
  417.188 202.132 20
  417.190 316.971 32
  417.192 334.766 33
  417.194 224.558 22
  417.196 115.057 11
  434.214 262.726 26
  434.215 491.359 49
  434.217 711.760 71
  434.219 642.727 64
  434.221 398.847 40
  434.223 172.494 17
  435.219 142.314 14
  435.221 184.222 18
  435.223 145.125 14
  439.166 191.980 19
  439.168 637.705 64
  439.170 1433.114 143
  439.172 2298.833 230
  439.174 2519.640 252
  439.176 1723.445 172
  439.178 903.680 90
  439.180 264.039 26
  440.171 165.431 17
  440.173 368.528 37
  440.175 589.633 59
  440.177 642.304 64
  440.179 438.150 44
  440.181 229.123 23
  455.144 126.630 13
  455.146 194.481 19
  455.148 192.721 19
  455.150 124.048 12
  501.144 115.065 11
  855.352 142.457 14
  855.358 173.191 17
  855.363 129.047 13
//