MassBank Record: MPR02383



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


ACCESSION: MPR02383
RECORD_TITLE: Loganin; LC-ESI-ITFT; MS; 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(-)loganin.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 MS 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: RETENTION_TIME 6.85 AC$CHROMATOGRAPHY: SOLVENT A:10mM HCOONH4/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.01 % HCOOH/CH3CN
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 112.984 26233.049 20 112.9850 60598.211 47 112.9855 97882.156 76 112.9860 108797.391 85 112.9865 74982.008 59 112.987 39706.070 31 160.840 18593.191 15 160.841 32883.004 26 160.8420 44812.008 35 160.8425 37522.059 29 160.843 22753.318 18 162.837 26266.764 20 162.838 39407.594 31 162.839 37542.129 29 162.840 23972.293 19 178.976 18362.158 14 178.977 27522.779 21 178.978 25793.957 20 178.979 16199.060 13 195.808 22670.840 18 195.809 37528.922 29 195.811 44207.035 34 195.812 32002.877 25 195.813 17956.668 14 197.806 29790.453 23 197.807 46123.836 36 197.808 46031.816 36 197.809 29917.566 23 199.803 22040.633 17 199.805 25578.852 20 199.806 18289.666 14 423.103 18157.871 14 423.107 20268.273 16 425.106 18142.676 14 425.110 56180.523 44 425.113 167722.703 131 425.117 291689.781 228 425.121 387438.906 302 425.125 310153.000 242 425.129 183500.797 143 425.132 64649.723 50 425.136 17334.178 14 426.117 28026.080 22 426.120 51110.547 40 426.124 71745.828 56 426.128 61809.836 48 426.132 37439.578 29 426.135 14928.234 12 427.107 23797.145 19 427.111 63919.270 50 427.115 106205.383 83 427.118 130576.180 102 427.122 99294.531 77 427.126 58558.938 46 427.130 21457.687 17 428.118 18595.688 15 428.121 24782.359 19 428.125 20126.459 16 433.130 24644.545 19 433.134 34344.766 27 433.138 29304.938 23 433.141 17665.240 14 435.127 19387.467 15 435.130 27676.637 22 435.134 68397.867 53 435.138 220528.109 172 435.142 607080.875 474 435.146 1021806.188 797 435.150 1280424.250 999 435.154 966469.563 754 435.158 555750.625 434 435.162 177676.188 139 435.165 46378.223 36 435.169 17620.947 14 435.173 17050.098 13 436.142 46577.227 36 436.146 126567.602 99 436.149 212335.766 166 436.153 261388.609 204 436.157 194514.656 152 436.161 110755.086 86 436.165 35763.332 28 437.145 14961.906 12 437.149 31553.061 25 437.153 49382.973 39 437.157 51443.645 40 437.161 34216.250 27 437.164 17457.953 14 477.118 17281.766 13 503.130 16377.534 13 503.135 24914.693 19 503.140 24387.824 19 503.145 15503.367 12 505.144 27223.857 21 505.149 48013.484 37 505.154 65760.703 51 505.159 54748.250 43 505.164 32812.180 26 506.156 16387.773 13 506.161 15370.110 12 //