ACCESSION: MSBNK-NaToxAq-NA002797
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2287
CH$NAME: Homoharringtonine
CH$NAME: Omacetaxine mepesuccinate
CH$NAME: 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C29H39NO9
CH$EXACT_MASS: 545.2625
CH$SMILES: CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O
CH$IUPAC: InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
CH$LINK: CAS
64131-12-0
CH$LINK: CHEBI
71019
CH$LINK: KEGG
D08956
CH$LINK: PUBCHEM
CID:285033
CH$LINK: INCHIKEY
HYFHYPWGAURHIV-JFIAXGOJSA-N
CH$LINK: CHEMSPIDER
251215
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.145 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 546.2695
MS$FOCUSED_ION: PRECURSOR_M/Z 546.2698
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-00mk-0190000000-9077bf0c4ca43067daa9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3
59.0491 C3H7O+ 1 59.0491 -1.51
70.0651 C4H8N+ 1 70.0651 -0.87
75.044 C3H7O2+ 1 75.0441 -0.54
79.0542 C6H7+ 1 79.0542 -0.07
85.0648 C5H9O+ 1 85.0648 -0.02
93.0699 C7H9+ 1 93.0699 0.35
94.0652 C6H8N+ 1 94.0651 0.53
96.081 C6H10N+ 1 96.0808 2.33
97.0285 C5H5O2+ 1 97.0284 0.71
100.0757 C5H10NO+ 1 100.0757 0.28
107.0855 C8H11+ 1 107.0855 -0.2
109.0648 C7H9O+ 1 109.0648 -0.25
111.0801 C7H11O+ 1 111.0804 -3.34
120.0809 C8H10N+ 1 120.0808 0.96
121.0646 C8H9O+ 1 121.0648 -1.26
123.0805 C8H11O+ 1 123.0804 0.25
125.06 C7H9O2+ 1 125.0597 2.33
126.0914 C7H12NO+ 1 126.0913 0.15
129.0547 C6H9O3+ 1 129.0546 0.92
131.0492 C9H7O+ 1 131.0491 0.53
135.044 C8H7O2+ 1 135.0441 -0.32
135.0799 C9H11O+ 1 135.0804 -4
138.0914 C8H12NO+ 1 138.0913 0.08
143.0497 C10H7O+ 1 143.0491 3.64
149.0597 C9H9O2+ 1 149.0597 0.01
150.0914 C9H12NO+ 1 150.0913 0.16
153.091 C9H13O2+ 1 153.091 -0.32
159.0441 C10H7O2+ 1 159.0441 0.5
161.0597 C10H9O2+ 1 161.0597 -0.18
163.0993 C10H13NO+ 1 163.0992 0.9
167.1063 C10H15O2+ 1 167.1067 -1.92
170.0595 C11H8NO+ 1 170.06 -2.9
171.0804 C12H11O+ 1 171.0804 -0.03
173.0597 C11H9O2+ 1 173.0597 0.12
174.0551 C10H8NO2+ 1 174.055 0.67
176.0706 C10H10NO2+ 1 176.0706 0.23
179.0858 C14H11+ 1 179.0855 1.5
181.0642 C13H9O+ 1 181.0648 -3.17
181.1018 C14H13+ 1 181.1012 3.69
185.0597 C12H9O2+ 1 185.0597 -0.13
187.0756 C12H11O2+ 1 187.0754 1.27
190.0864 C11H12NO2+ 1 190.0863 0.96
191.0856 C15H11+ 1 191.0855 0.45
193.0644 C14H9O+ 1 193.0648 -2.11
195.0803 C14H11O+ 1 195.0804 -0.6
197.0599 C13H9O2+ 1 197.0597 0.77
197.0961 C14H13O+ 1 197.0961 -0.05
199.0751 C13H11O2+ 1 199.0754 -1.53
200.0706 C12H10NO2+ 1 200.0706 -0.13
202.0869 C12H12NO2+ 1 202.0863 2.97
207.0803 C15H11O+ 1 207.0804 -0.84
208.0889 C15H12O+ 1 208.0883 3.12
208.1121 C15H14N+ 1 208.1121 0.16
209.06 C14H9O2+ 1 209.0597 1.62
209.0961 C15H13O+ 1 209.0961 0.04
210.0681 C14H10O2+ 1 210.0675 2.48
210.0917 C14H12NO+ 1 210.0913 1.58
211.0755 C14H11O2+ 1 211.0754 0.8
211.1124 C15H15O+ 1 211.1117 3.15
212.0711 C13H10NO2+ 1 212.0706 2.54
213.0912 C14H13O2+ 1 213.091 0.79
214.0865 C13H12NO2+ 1 214.0863 1.23
215.0703 C13H11O3+ 1 215.0703 0.32
216.1014 C13H14NO2+ 1 216.1019 -2.18
219.0804 C16H11O+ 1 219.0804 -0.2
220.0893 C16H12O+ 1 220.0883 4.79
223.0754 C15H11O2+ 1 223.0754 0.24
223.1117 C16H15O+ 1 223.1117 0
225.079 C14H11NO2+ 1 225.0784 2.48
225.0912 C15H13O2+ 1 225.091 0.64
226.0864 C14H12NO2+ 1 226.0863 0.44
227.0943 C14H13NO2+ 1 227.0941 0.98
229.0859 C14H13O3+ 1 229.0859 -0.07
229.1098 C14H15NO2+ 1 229.1097 0.37
230.1095 C18H14+ 1 230.109 2.12
236.0833 C16H12O2+ 1 236.0832 0.54
236.1069 C16H14NO+ 1 236.107 -0.39
237.0912 C16H13O2+ 1 237.091 0.67
238.0866 C15H12NO2+ 1 238.0863 1.26
238.1226 C16H16NO+ 1 238.1226 -0.06
239.0705 C15H11O3+ 1 239.0703 0.96
239.1071 C16H15O2+ 1 239.1067 1.69
240.0783 C15H12O3+ 1 240.0781 0.65
240.1019 C15H14NO2+ 1 240.1019 0.05
241.0866 C15H13O3+ 1 241.0859 2.87
242.0811 C14H12NO3+ 1 242.0812 -0.09
242.1184 C15H16NO2+ 1 242.1176 3.53
243.1011 C15H15O3+ 1 243.1016 -2.04
249.0913 C17H13O2+ 1 249.091 1.13
250.0871 C16H12NO2+ 1 250.0863 3.46
251.0948 C16H13NO2+ 1 251.0941 2.73
251.1067 C17H15O2+ 1 251.1067 0.29
252.0786 C16H12O3+ 1 252.0781 1.96
253.086 C16H13O3+ 1 253.0859 0.4
253.1098 C16H15NO2+ 1 253.1097 0.13
254.1183 C16H16NO2+ 1 254.1176 2.78
255.1014 C16H15O3+ 1 255.1016 -0.67
255.1262 C16H17NO2+ 1 255.1254 3.08
256.0976 C15H14NO3+ 1 256.0968 3.23
256.1339 C16H18NO2+ 1 256.1332 2.72
264.1012 C17H14NO2+ 1 264.1019 -2.84
266.1175 C17H16NO2+ 1 266.1176 -0.16
267.1261 C17H17NO2+ 1 267.1254 2.76
268.0969 C16H14NO3+ 1 268.0968 0.12
269.1173 C17H17O3+ 1 269.1172 0.29
270.1124 C16H16NO3+ 1 270.1125 -0.09
281.1173 C18H17O3+ 1 281.1172 0.39
282.1121 C17H16NO3+ 1 282.1125 -1.27
283.1205 C17H17NO3+ 1 283.1203 0.85
284.1283 C17H18NO3+ 1 284.1281 0.69
296.128 C18H18NO3+ 1 296.1281 -0.27
298.1438 C18H20NO3+ 1 298.1438 0.05
316.1543 C18H22NO4+ 1 316.1543 0.02
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
55.0177 1373 3
59.0491 3897.2 10
70.0651 5245 13
75.044 2157.8 5
79.0542 2000.3 5
85.0648 6628.5 17
93.0699 10060.6 26
94.0652 1716.4 4
96.081 2828.8 7
97.0285 1526.4 4
100.0757 2394.7 6
107.0855 10902.7 28
109.0648 20009.1 52
111.0801 1448.6 3
120.0809 5601.4 14
121.0646 3991.5 10
123.0805 13676 35
125.06 1530.7 4
126.0914 17962 47
129.0547 5948.9 15
131.0492 4837.8 12
135.044 4529.8 11
135.0799 1459.5 3
138.0914 1598.3 4
143.0497 1771.3 4
149.0597 10220.9 26
150.0914 102578.9 269
153.091 1882.6 4
159.0441 6539.8 17
161.0597 7467.1 19
163.0993 1902.5 5
167.1063 2513 6
170.0595 1984.3 5
171.0804 1678.6 4
173.0597 11678.4 30
174.0551 5554.9 14
176.0706 38498 101
179.0858 2416.8 6
181.0642 2113.4 5
181.1018 1556.2 4
185.0597 5101 13
187.0756 2737.9 7
190.0864 2126.4 5
191.0856 5927 15
193.0644 2440.6 6
195.0803 4011.7 10
197.0599 2382.7 6
197.0961 5382.4 14
199.0751 7122.9 18
200.0706 7752 20
202.0869 2377.1 6
207.0803 4846.5 12
208.0889 1841.8 4
208.1121 9020 23
209.06 1697.5 4
209.0961 3079.9 8
210.0681 2081.1 5
210.0917 2267.7 5
211.0755 6366.1 16
211.1124 1388.3 3
212.0711 3014.1 7
213.0912 2144.6 5
214.0865 6779.1 17
215.0703 20806.6 54
216.1014 3483.2 9
219.0804 7311 19
220.0893 1431.3 3
223.0754 31993.5 84
223.1117 20326.9 53
225.079 1293.4 3
225.0912 14401.7 37
226.0864 64034.3 168
227.0943 93740 246
229.0859 15230.7 40
229.1098 35977.5 94
230.1095 2484.2 6
236.0833 5176.1 13
236.1069 14793.6 38
237.0912 13022.3 34
238.0866 14473.3 38
238.1226 3376.2 8
239.0705 4529.8 11
239.1071 5472.1 14
240.0783 16762.1 44
240.1019 84681 222
241.0866 6806 17
242.0811 20276.7 53
242.1184 1465.1 3
243.1011 3449.4 9
249.0913 10265.5 26
250.0871 1991.7 5
251.0948 11882.7 31
251.1067 60974.5 160
252.0786 3147.3 8
253.086 27910.2 73
253.1098 24472.5 64
254.1183 9282.9 24
255.1014 17537.8 46
255.1262 4711.4 12
256.0976 4083 10
256.1339 2189.6 5
264.1012 3288.6 8
266.1175 146028.5 383
267.1261 64605.8 169
268.0969 18845.7 49
269.1173 8196.1 21
270.1124 31074.7 81
281.1173 10288.2 27
282.1121 8091.8 21
283.1205 28483.7 74
284.1283 77102 202
296.128 7463.4 19
298.1438 379960.7 999
316.1543 26649.7 70
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