MassBank Record: MPR02455



 Loganin; LC-ESI-ITFT; MS2; neg; NIB-0412 
Mass Spectrum
Chemical Structure


ACCESSION: MPR02455
RECORD_TITLE: Loganin; LC-ESI-ITFT; MS2; neg; NIB-0412
DATE: 2015.11.06 (Created 2015.11.06)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0412
COMMENT: NIB-0412(-)loganinMS2.jdx
COMMENT: SANSHUYU

CH$NAME: Loganin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C17H26O10 CH$EXACT_MASS: 390.15260 CH$SMILES: COC(=O)C(=C2)C([H])(C3)C([H])(C([H])(C)C([H])(O)3)C([H])(O2)OC([H])(O1)C([H])(O)C([H])(O)C([H])(O)C([H])(CO)1 CH$IUPAC: InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 CH$LINK: CAS 18524-94-2 CH$LINK: KEGG C01433 CH$LINK: NIKKAJI J13.561E
AC$INSTRUMENT: LTQ Orbitrap Elite, 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$MASS_SPECTROMETRY: COLLISION_GAS He AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 275 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$CHROMATOGRAPHY: COLUMN_NAME ChromaNik Technologies SunShell C18 (2.1 x 100 mm x 2.6um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 1%(0 min) to 1 % (1 min) to 40 % (12 min) to 100 % (14 min) to 100 % (16 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min AC$CHROMATOGRAPHY: SOLVENT A:10mM HCOONH4/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.01 % HCOOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 435.15 MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 127.039 54.284 2 127.0400 85.546 3 127.0405 78.232 3 127.041 47.844 2 192.237 42.078 2 192.238 46.615 2 196.683 46.336 2 196.685 48.002 2 208.614 41.308 2 213.719 41.309 2 217.501 43.945 2 225.072 44.818 2 225.073 164.402 6 225.074 314.345 12 225.076 451.040 17 225.077 388.960 15 225.079 233.398 9 225.080 90.967 3 225.122 41.828 2 225.124 43.837 2 226.076 150.036 6 226.077 332.987 13 226.079 529.450 20 226.080 541.208 21 226.081 354.248 14 226.083 177.434 7 226.084 55.406 2 227.075 176.119 7 227.083 256.350 10 227.084 422.429 16 227.086 1048.814 40 227.087 3573.419 136 227.089 11006.649 420 227.090 19401.232 740 227.092 26203.725 999 227.093 21412.559 816 227.095 12781.461 487 227.096 4727.265 180 227.097 1317.498 50 227.099 526.314 20 227.100 519.863 20 227.102 288.915 11 227.103 154.105 6 228.095 57.076 2 228.096 49.670 2 232.849 42.267 2 232.850 46.513 2 236.842 45.154 2 236.844 45.495 2 238.987 106.020 4 238.989 187.440 7 238.990 242.587 9 238.992 185.915 7 238.993 104.057 4 242.025 42.967 2 242.027 50.764 2 242.028 46.398 2 245.798 41.241 2 245.800 48.044 2 245.801 44.791 2 252.342 44.656 2 252.344 42.328 2 252.466 41.074 2 309.025 134.625 5 309.027 417.416 16 309.029 716.397 27 309.032 932.171 36 309.034 731.758 28 309.036 430.039 16 309.039 153.875 6 309.041 44.130 2 310.031 51.545 2 310.034 89.710 3 310.036 100.593 4 310.039 70.181 3 332.359 41.573 2 378.283 43.452 2 388.124 61.116 2 388.127 126.922 5 388.131 187.036 7 388.134 157.429 6 388.137 89.995 3 389.125 50.267 2 389.128 82.806 3 389.131 280.001 11 389.135 1002.392 38 389.138 2559.569 98 389.141 4247.525 162 389.145 5057.656 193 389.148 3679.481 140 389.151 2059.322 79 389.154 656.769 25 389.158 194.143 7 389.161 95.834 4 389.164 80.248 3 389.214 75.590 3 389.217 122.343 5 389.220 115.335 4 389.223 68.565 3 434.766 44.536 2 //