MassBank Record: MPR02453
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Morroniside; LC-ESI-ITFT; MS2; neg; NIB-0648
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR02453
RECORD_TITLE: Morroniside; LC-ESI-ITFT; MS2; neg; NIB-0648
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-0648
COMMENT: NIB-0648(-)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.
113.0240 279.309 20
113.0245 369.117 26
113.0250 293.163 21
113.0255 171.029 12
119.0340 228.979 16
119.0345 362.326 26
119.035 383.014 27
119.036 252.768 18
123.043 209.429 15
123.0440 492.139 35
123.0445 803.502 57
123.045 921.037 65
123.0460 647.038 46
123.0465 346.365 25
131.034 253.317 18
131.035 252.426 18
141.053 368.173 26
141.054 916.440 65
141.0550 1516.100 107
141.0555 1808.728 128
141.056 1312.201 93
141.057 726.947 52
141.058 213.600 15
143.0330 185.920 13
143.0335 416.498 30
143.034 668.656 47
143.0350 722.189 51
143.0355 483.860 34
143.036 245.563 17
155.032 397.940 28
155.033 1033.543 73
155.034 1725.573 122
155.0350 2087.642 148
155.0355 1530.726 108
155.036 857.724 61
155.037 262.476 19
161.043 327.158 23
161.044 544.437 39
161.045 653.012 46
161.046 480.956 34
161.047 273.053 19
179.034 202.309 14
179.035 248.716 18
179.036 188.116 13
179.052 300.924 21
179.053 1012.847 72
179.054 2178.719 154
179.055 3436.391 244
179.056 3603.115 255
179.057 2390.206 169
179.058 1205.221 85
179.059 341.809 24
223.060 262.253 19
223.061 268.603 19
223.063 173.822 12
225.072 242.583 17
225.073 778.267 55
225.075 1428.004 101
225.076 2012.608 143
225.077 1740.302 123
225.079 1059.227 75
225.080 431.132 31
243.077 180.083 13
243.079 258.490 18
243.081 785.098 56
243.082 2799.663 198
243.084 7152.047 507
243.085 11865.418 841
243.087 14097.207 999
243.089 10209.200 723
243.090 5675.562 402
243.092 1785.374 127
243.094 543.104 38
243.095 327.835 23
243.097 302.993 21
285.093 384.908 27
285.095 707.332 50
285.097 995.380 71
285.099 858.274 61
285.101 521.003 37
285.103 212.261 15
315.105 213.813 15
315.107 298.800 21
315.110 252.547 18
345.116 233.310 17
345.118 278.732 20
345.121 200.740 14
373.100 175.900 12
373.103 507.230 36
373.106 1583.922 112
373.109 2965.959 210
373.112 4282.875 304
373.115 3839.860 272
373.118 2362.200 167
373.122 997.443 71
373.125 255.069 18
374.113 259.004 18
374.116 363.988 26
374.119 310.068 22
374.122 184.133 13
//