ACCESSION: MSBNK-NaToxAq-NA002796
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-0002-0190000000-387406f8820d08b76f6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.049 C3H7O+ 1 59.0491 -1.83
70.0651 C4H8N+ 1 70.0651 -0.98
75.0441 C3H7O2+ 1 75.0441 0.48
85.0648 C5H9O+ 1 85.0648 -0.2
93.0698 C7H9+ 1 93.0699 -0.47
100.0756 C5H10NO+ 1 100.0757 -0.41
107.0855 C8H11+ 1 107.0855 -0.35
109.0647 C7H9O+ 1 109.0648 -0.53
110.0601 C6H8NO+ 1 110.06 0.88
111.0805 C7H11O+ 1 111.0804 0.58
120.0807 C8H10N+ 1 120.0808 -0.24
121.0647 C8H9O+ 1 121.0648 -0.63
123.0803 C8H11O+ 1 123.0804 -0.92
125.0596 C7H9O2+ 1 125.0597 -1.02
126.0912 C7H12NO+ 1 126.0913 -1.3
129.0545 C6H9O3+ 1 129.0546 -0.74
131.049 C9H7O+ 1 131.0491 -0.99
135.0441 C8H7O2+ 1 135.0441 0.13
135.0805 C9H11O+ 1 135.0804 0.29
149.0596 C9H9O2+ 1 149.0597 -0.71
150.0912 C9H12NO+ 1 150.0913 -0.65
153.0904 C9H13O2+ 1 153.091 -4.01
159.0442 C10H7O2+ 1 159.0441 0.69
161.0597 C10H9O2+ 1 161.0597 0.01
163.0996 C10H13NO+ 1 163.0992 2.58
167.1066 C10H15O2+ 1 167.1067 -0.09
170.0598 C11H8NO+ 1 170.06 -1.55
173.0596 C11H9O2+ 1 173.0597 -0.67
174.0548 C10H8NO2+ 1 174.055 -1.17
175.0636 C10H9NO2+ 1 175.0628 4.94
176.0704 C10H10NO2+ 1 176.0706 -0.89
181.1018 C14H13+ 1 181.1012 3.35
185.0595 C12H9O2+ 1 185.0597 -1.04
187.0752 C12H11O2+ 1 187.0754 -0.61
190.0862 C11H12NO2+ 1 190.0863 -0.4
191.0854 C15H11+ 1 191.0855 -0.83
193.0657 C14H9O+ 1 193.0648 4.53
195.0804 C14H11O+ 1 195.0804 -0.44
197.059 C13H9O2+ 1 197.0597 -3.33
197.0954 C14H13O+ 1 197.0961 -3.61
199.0751 C13H11O2+ 1 199.0754 -1.45
200.0705 C12H10NO2+ 1 200.0706 -0.28
202.0869 C12H12NO2+ 1 202.0863 3.35
207.0799 C15H11O+ 1 207.0804 -2.69
208.0888 C15H12O+ 1 208.0883 2.39
208.1115 C15H14N+ 1 208.1121 -2.85
209.0967 C15H13O+ 1 209.0961 3.03
211.0754 C14H11O2+ 1 211.0754 0.01
212.0715 C13H10NO2+ 1 212.0706 4.12
213.0907 C14H13O2+ 1 213.091 -1.5
214.0862 C13H12NO2+ 1 214.0863 -0.34
215.0703 C13H11O3+ 1 215.0703 0.04
216.1014 C13H14NO2+ 1 216.1019 -2.18
219.0804 C16H11O+ 1 219.0804 -0.27
223.0753 C15H11O2+ 1 223.0754 -0.24
223.1116 C16H15O+ 1 223.1117 -0.41
224.076 C7H14NO7+ 1 224.0765 -2.2
225.0909 C15H13O2+ 1 225.091 -0.65
226.0862 C14H12NO2+ 1 226.0863 -0.37
227.0942 C14H13NO2+ 1 227.0941 0.44
229.0858 C14H13O3+ 1 229.0859 -0.74
229.1096 C14H15NO2+ 1 229.1097 -0.57
230.1096 C18H14+ 1 230.109 2.39
236.0823 C16H12O2+ 1 236.0832 -3.53
236.107 C16H14NO+ 1 236.107 -0.13
237.0909 C16H13O2+ 1 237.091 -0.42
238.0866 C15H12NO2+ 1 238.0863 1.26
238.1218 C16H16NO+ 1 238.1226 -3.39
239.0704 C15H11O3+ 1 239.0703 0.58
239.1069 C16H15O2+ 1 239.1067 0.99
240.0783 C15H12O3+ 1 240.0781 0.97
240.1017 C15H14NO2+ 1 240.1019 -0.96
241.0868 C15H13O3+ 1 241.0859 3.82
242.081 C14H12NO3+ 1 242.0812 -0.72
243.1015 C15H15O3+ 1 243.1016 -0.16
249.0909 C17H13O2+ 1 249.091 -0.59
251.1065 C17H15O2+ 1 251.1067 -0.56
252.0782 C16H12O3+ 1 252.0781 0.45
253.0858 C16H13O3+ 1 253.0859 -0.51
253.1098 C16H15NO2+ 1 253.1097 0.19
254.1186 C16H16NO2+ 1 254.1176 3.98
255.1013 C16H15O3+ 1 255.1016 -1.02
255.126 C16H17NO2+ 1 255.1254 2.3
257.1049 C15H15NO3+ 1 257.1046 0.91
264.102 C17H14NO2+ 1 264.1019 0.28
266.1173 C17H16NO2+ 1 266.1176 -0.96
267.1259 C17H17NO2+ 1 267.1254 1.85
268.0965 C16H14NO3+ 1 268.0968 -1.02
268.1344 C17H18NO2+ 1 268.1332 4.3
269.1169 C17H17O3+ 1 269.1172 -1.07
269.1371 C14H21O5+ 1 269.1384 -4.51
270.112 C16H16NO3+ 1 270.1125 -1.56
281.117 C18H17O3+ 1 281.1172 -0.7
282.1125 C17H16NO3+ 1 282.1125 0.14
283.1202 C17H17NO3+ 1 283.1203 -0.45
284.1281 C17H18NO3+ 1 284.1281 -0.17
296.1279 C18H18NO3+ 1 296.1281 -0.58
298.1435 C18H20NO3+ 1 298.1438 -0.77
316.154 C18H22NO4+ 1 316.1543 -0.95
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
59.049 3321.2 4
70.0651 6145.8 7
75.0441 1631.6 2
85.0648 5217.8 6
93.0698 11103.6 13
100.0756 3833.4 4
107.0855 10121.4 12
109.0647 25937.9 32
110.0601 1417 1
111.0805 2649.5 3
120.0807 7256.5 9
121.0647 4364.9 5
123.0803 17845.2 22
125.0596 1557.9 1
126.0912 22426.6 27
129.0545 7853.2 9
131.049 3330.7 4
135.0441 4725.3 5
135.0805 2212.5 2
149.0596 7082.6 8
150.0912 126641.8 157
153.0904 2593.8 3
159.0442 5278.7 6
161.0597 10481.4 13
163.0996 2712.3 3
167.1066 5508.9 6
170.0598 2713.7 3
173.0596 15160.2 18
174.0548 6841.5 8
175.0636 1238.6 1
176.0704 47809.9 59
181.1018 1508.3 1
185.0595 6806.1 8
187.0752 2157.9 2
190.0862 3731.4 4
191.0854 5132.3 6
193.0657 1409.9 1
195.0804 3726.6 4
197.059 2049.9 2
197.0954 4234.7 5
199.0751 7514.6 9
200.0705 8502.4 10
202.0869 2541.3 3
207.0799 3714.4 4
208.0888 1307 1
208.1115 7098.2 8
209.0967 1856.9 2
211.0754 6335.1 7
212.0715 1896.2 2
213.0907 3325.6 4
214.0862 6163.8 7
215.0703 24940.5 31
216.1014 2736.1 3
219.0804 7337 9
223.0753 31172.5 38
223.1116 22269.6 27
224.076 3880.1 4
225.0909 15106.3 18
226.0862 78726.5 98
227.0942 114561.8 142
229.0858 24016.6 29
229.1096 40840.9 50
230.1096 3297.5 4
236.0823 3321.6 4
236.107 14252.6 17
237.0909 17802.8 22
238.0866 11421.6 14
238.1218 1988.3 2
239.0704 5806.3 7
239.1069 7911.4 9
240.0783 17631.3 21
240.1017 72159.9 89
241.0868 6873.5 8
242.081 17955.3 22
243.1015 5178.3 6
249.0909 13089.4 16
251.1065 91542 114
252.0782 4690.5 5
253.0858 40494.1 50
253.1098 22358.7 27
254.1186 6214.9 7
255.1013 26915.4 33
255.126 4090.9 5
257.1049 2183.7 2
264.102 2959.1 3
266.1173 166961.4 208
267.1259 67525 84
268.0965 12910.1 16
268.1344 17807.7 22
269.1169 15679.1 19
269.1371 3443.6 4
270.112 40136.7 50
281.117 23075.8 28
282.1125 5151.9 6
283.1202 31759.8 39
284.1281 111086.2 138
296.1279 9972.8 12
298.1435 801889.1 999
316.154 58452.1 72
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