MassBank Record: MPR02447
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Morroniside; LC-ESI-ITFT; MS2; neg; NIB-0482
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR02447
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS2; neg; NIB-0482
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-0482
COMMENT: NIB-0482(-)morronisideMS2.jdx
COMMENT: SANSHUYU
CH$NAME: Morroniside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C17H26O11
CH$EXACT_MASS: 406.14751
CH$SMILES: COC(=O)C(=C2)C([H])(C3)C([H])(C(C)OC(O)3)C(O2)OC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
CH$LINK: CAS 25406-64-8
CH$LINK: KEGG C17000
CH$LINK: NIKKAJI J247.978H
AC$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 405.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
113.023 53.764 19
113.024 57.115 20
119.0340 56.293 19
119.0345 59.069 20
123.0440 73.926 25
123.0445 117.212 40
123.045 130.525 45
123.046 84.280 29
141.052 43.985 15
141.053 87.008 30
141.054 176.449 61
141.0550 280.708 97
141.0555 324.233 112
141.056 223.265 77
141.057 109.173 38
143.0330 45.196 16
143.0335 85.733 30
143.034 131.000 45
143.0350 136.219 47
143.0355 83.784 29
155.030 42.030 14
155.031 58.803 20
155.032 108.763 37
155.033 219.287 76
155.034 347.548 120
155.0350 405.107 140
155.0355 279.603 96
155.036 137.288 47
161.043 40.577 14
161.044 70.167 24
161.0450 102.779 35
161.0455 106.898 37
161.046 68.862 24
179.032 52.225 18
179.033 64.516 22
179.034 48.312 17
179.050 55.020 19
179.051 84.413 29
179.052 179.126 62
179.053 365.273 126
179.055 573.379 198
179.056 626.429 216
179.057 410.310 141
179.058 190.327 66
225.071 62.713 22
225.073 146.545 51
225.074 272.005 94
225.076 399.681 138
225.077 374.832 129
225.078 224.069 77
225.080 84.058 29
243.077 91.268 31
243.079 190.045 65
243.080 322.014 111
243.082 598.991 206
243.083 1370.853 472
243.085 2266.246 781
243.087 2898.581 999
243.088 2217.574 764
243.090 1250.155 431
243.092 266.366 92
243.102 44.996 16
243.103 89.504 31
244.086 42.028 14
244.087 74.197 26
244.089 99.763 34
244.091 79.273 27
244.092 42.478 15
285.090 40.299 14
285.092 93.413 32
285.094 168.880 58
285.097 241.555 83
285.099 218.508 75
285.101 129.028 44
285.103 45.624 16
315.102 44.105 15
315.105 70.222 24
315.107 70.045 24
315.110 42.426 15
345.116 49.869 17
345.119 47.168 16
361.007 63.158 22
361.010 109.422 38
361.013 148.857 51
361.016 123.478 43
361.019 68.713 24
373.095 52.432 18
373.098 82.539 28
373.102 143.237 49
373.105 327.727 113
373.108 647.715 223
373.111 999.003 344
373.114 1053.455 363
373.117 683.964 236
373.120 320.284 110
374.109 44.326 15
374.112 88.710 31
374.115 138.356 48
374.119 141.417 49
374.122 87.625 30
//