ACCESSION: MSBNK-NaToxAq-NA003174
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 7.126 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 546.2685
MS$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$SPLASH: splash10-016u-0290000000-7d8a8dccd1321caf9d4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.57
55.0542 C4H7+ 1 55.0542 -1.2
59.049 C3H7O+ 1 59.0491 -2.34
70.0651 C4H8N+ 1 70.0651 -0.97
79.0542 C6H7+ 1 79.0542 0.21
81.0699 C6H9+ 1 81.0699 0.24
83.0853 C6H11+ 1 83.0855 -3.25
85.0647 C5H9O+ 1 85.0648 -0.84
91.0541 C7H7+ 1 91.0542 -1.31
93.0698 C7H9+ 1 93.0699 -0.66
94.065 C6H8N+ 1 94.0651 -1.45
95.0493 C6H7O+ 1 95.0491 2.06
96.0808 C6H10N+ 1 96.0808 -0.01
97.0283 C5H5O2+ 1 97.0284 -1.11
97.0646 C6H9O+ 1 97.0648 -1.99
100.0756 C5H10NO+ 1 100.0757 -1.35
103.054 C8H7+ 1 103.0542 -2.02
107.0855 C8H11+ 1 107.0855 -0.64
108.0569 C7H8O+ 1 108.057 -0.41
109.0647 C7H9O+ 1 109.0648 -0.61
110.06 C6H8NO+ 1 110.06 -0.43
111.0802 C7H11O+ 1 111.0804 -1.82
115.0541 C9H7+ 1 115.0542 -1.01
118.065 C8H8N+ 1 118.0651 -1.31
119.0489 C8H7O+ 1 119.0491 -1.81
120.0807 C8H10N+ 1 120.0808 -1.01
121.0646 C8H9O+ 1 121.0648 -1.83
123.0804 C8H11O+ 1 123.0804 -0.48
124.0758 C7H10NO+ 1 124.0757 0.78
125.0592 C7H9O2+ 1 125.0597 -3.87
125.0963 C8H13O+ 1 125.0961 1.49
126.0912 C7H12NO+ 1 126.0913 -1.16
129.0544 C6H9O3+ 1 129.0546 -1.49
129.0694 C10H9+ 1 129.0699 -3.83
131.0491 C9H7O+ 1 131.0491 -0.33
135.0441 C8H7O2+ 1 135.0441 0.2
135.0805 C9H11O+ 1 135.0804 0.7
138.0916 C8H12NO+ 1 138.0913 1.69
141.0694 C11H9+ 1 141.0699 -3.22
142.0652 C10H8N+ 1 142.0651 0.47
143.049 C10H7O+ 1 143.0491 -1.1
148.0758 C9H10NO+ 1 148.0757 0.97
149.0597 C9H9O2+ 1 149.0597 -0.13
150.0913 C9H12NO+ 1 150.0913 -0.58
153.0696 C12H9+ 1 153.0699 -1.77
157.0643 C11H9O+ 1 157.0648 -2.96
159.0441 C10H7O2+ 1 159.0441 0.1
161.0596 C10H9O2+ 1 161.0597 -0.95
163.0994 C10H13NO+ 1 163.0992 1.73
165.0699 C13H9+ 1 165.0699 -0.13
166.0773 C13H10+ 1 166.0777 -2.61
167.0494 C12H7O+ 1 167.0491 1.84
167.0859 C13H11+ 1 167.0855 2.34
168.0812 C12H10N+ 1 168.0808 2.79
169.0647 C12H9O+ 1 169.0648 -0.71
170.0602 C11H8NO+ 1 170.06 0.66
171.0805 C12H11O+ 1 171.0804 0.1
172.0516 C11H8O2+ 1 172.0519 -1.62
173.0597 C11H9O2+ 1 173.0597 -0.19
174.0549 C10H8NO2+ 1 174.055 -0.26
175.063 C10H9NO2+ 1 175.0628 1.23
176.0705 C10H10NO2+ 1 176.0706 -0.42
179.0853 C14H11+ 1 179.0855 -1.54
180.0804 C13H10N+ 1 180.0808 -2.36
181.0649 C13H9O+ 1 181.0648 0.38
181.1012 C14H13+ 1 181.1012 -0.08
182.0728 C13H10O+ 1 182.0726 1.14
182.0963 C13H12N+ 1 182.0964 -0.65
183.0806 C13H11O+ 1 183.0804 0.81
185.0596 C12H9O2+ 1 185.0597 -0.38
186.067 C12H10O2+ 1 186.0675 -3.08
187.0622 C11H9NO2+ 1 187.0628 -2.96
187.0752 C12H11O2+ 1 187.0754 -0.93
189.0782 C11H11NO2+ 1 189.0784 -1.46
190.0867 C11H12NO2+ 1 190.0863 2.56
191.0853 C15H11+ 1 191.0855 -1.07
192.0937 C15H12+ 1 192.0934 1.87
193.0643 C14H9O+ 1 193.0648 -2.51
193.1007 C15H13+ 1 193.1012 -2.24
194.0735 C14H10O+ 1 194.0726 4.73
195.0803 C14H11O+ 1 195.0804 -0.69
196.0756 C13H10NO+ 1 196.0757 -0.51
197.0595 C13H9O2+ 1 197.0597 -1.18
197.0963 C14H13O+ 1 197.0961 1.1
198.0678 C13H10O2+ 1 198.0675 1.37
199.0622 C12H9NO2+ 1 199.0628 -2.84
199.0752 C13H11O2+ 1 199.0754 -0.86
200.0462 C12H8O3+ 1 200.0468 -2.88
200.0706 C12H10NO2+ 1 200.0706 -0.24
202.0861 C12H12NO2+ 1 202.0863 -0.54
207.0803 C15H11O+ 1 207.0804 -0.53
208.0883 C15H12O+ 1 208.0883 0.13
208.1119 C15H14N+ 1 208.1121 -0.63
209.0595 C14H9O2+ 1 209.0597 -0.78
209.0963 C15H13O+ 1 209.0961 1.15
210.0676 C14H10O2+ 1 210.0675 0.24
210.0915 C14H12NO+ 1 210.0913 0.94
210.1281 C15H16N+ 1 210.1277 1.55
211.0625 C13H9NO2+ 1 211.0628 -1.13
211.0754 C14H11O2+ 1 211.0754 0.31
211.1123 C15H15O+ 1 211.1117 2.58
212.071 C13H10NO2+ 1 212.0706 1.75
212.1072 C14H14NO+ 1 212.107 1.14
213.0913 C14H13O2+ 1 213.091 1.59
214.0863 C13H12NO2+ 1 214.0863 0.23
215.0703 C13H11O3+ 1 215.0703 -0.03
216.1016 C13H14NO2+ 1 216.1019 -1.4
219.0804 C16H11O+ 1 219.0804 -0.27
221.0839 C15H11NO+ 1 221.0835 1.95
221.096 C16H13O+ 1 221.0961 -0.27
222.0673 C15H10O2+ 1 222.0675 -0.92
222.0913 C15H12NO+ 1 222.0913 -0.19
223.0753 C15H11O2+ 1 223.0754 -0.3
223.1115 C16H15O+ 1 223.1117 -0.95
225.0543 C14H9O3+ 1 225.0546 -1.42
225.0788 C14H11NO2+ 1 225.0784 1.47
225.091 C15H13O2+ 1 225.091 -0.24
225.1147 C15H15NO+ 1 225.1148 -0.47
226.0862 C14H12NO2+ 1 226.0863 -0.29
227.0577 C13H9NO3+ 1 227.0577 0.08
227.0942 C14H13NO2+ 1 227.0941 0.65
228.0656 C13H10NO3+ 1 228.0655 0.28
228.0778 C14H12O3+ 1 228.0781 -1.14
228.0945 C18H12+ 1 228.0934 4.89
229.0859 C14H13O3+ 1 229.0859 -0.13
229.1097 C14H15NO2+ 1 229.1097 -0.29
236.0834 C16H12O2+ 1 236.0832 0.81
236.1069 C16H14NO+ 1 236.107 -0.45
237.0781 C15H11NO2+ 1 237.0784 -1.37
237.0912 C16H13O2+ 1 237.091 0.74
238.0621 C15H10O3+ 1 238.0624 -1.46
238.0862 C15H12NO2+ 1 238.0863 -0.14
238.1227 C16H16NO+ 1 238.1226 0.21
239.0702 C15H11O3+ 1 239.0703 -0.43
239.1069 C16H15O2+ 1 239.1067 0.88
240.0782 C15H12O3+ 1 240.0781 0.6
240.1017 C15H14NO2+ 1 240.1019 -0.89
241.0868 C15H13O3+ 1 241.0859 3.64
241.1154 C8H19NO7+ 1 241.1156 -0.81
242.0811 C14H12NO3+ 1 242.0812 -0.45
242.1185 C15H16NO2+ 1 242.1176 3.8
243.1008 C15H15O3+ 1 243.1016 -3.34
249.0908 C17H13O2+ 1 249.091 -0.93
250.0864 C16H12NO2+ 1 250.0863 0.5
250.0994 C17H14O2+ 1 250.0988 2.2
251.094 C16H13NO2+ 1 251.0941 -0.28
251.1065 C17H15O2+ 1 251.1067 -0.78
252.0783 C16H12O3+ 1 252.0781 0.96
252.1027 C16H14NO2+ 1 252.1019 2.99
253.086 C16H13O3+ 1 253.0859 0.18
253.1097 C16H15NO2+ 1 253.1097 -0.02
254.0818 C15H12NO3+ 1 254.0812 2.36
254.1181 C16H16NO2+ 1 254.1176 1.97
255.0891 C15H13NO3+ 1 255.089 0.33
255.1011 C16H15O3+ 1 255.1016 -1.84
255.1162 C20H15+ 1 255.1168 -2.6
256.0977 C15H14NO3+ 1 256.0968 3.55
256.1338 C16H18NO2+ 1 256.1332 2.33
264.1018 C17H14NO2+ 1 264.1019 -0.57
266.1173 C17H16NO2+ 1 266.1176 -0.78
267.1258 C17H17NO2+ 1 267.1254 1.46
268.0965 C16H14NO3+ 1 268.0968 -1.06
269.1164 C17H17O3+ 1 269.1172 -3.05
270.1123 C16H16NO3+ 1 270.1125 -0.59
281.1168 C18H17O3+ 1 281.1172 -1.63
282.1122 C17H16NO3+ 1 282.1125 -0.9
283.1206 C17H17NO3+ 1 283.1203 1.11
284.1282 C17H18NO3+ 1 284.1281 0.2
294.1139 C18H16NO3+ 1 294.1125 4.83
296.1277 C18H18NO3+ 1 296.1281 -1.57
298.1436 C18H20NO3+ 1 298.1438 -0.73
316.1543 C18H22NO4+ 1 316.1543 -0.14
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
55.0177 5766.6 20
55.0542 2040.2 7
59.049 13765.7 49
70.0651 10963 39
79.0542 4616.1 16
81.0699 2717.1 9
83.0853 4117.3 14
85.0647 11387.2 41
91.0541 8655.8 31
93.0698 25493.9 92
94.065 4309.4 15
95.0493 2575.7 9
96.0808 4217.1 15
97.0283 3573.6 12
97.0646 2136.6 7
100.0756 4068.3 14
103.054 2445.1 8
107.0855 26422.3 95
108.0569 3348.3 12
109.0647 34651.8 125
110.06 6329.1 22
111.0802 4033 14
115.0541 6890.2 24
118.065 4399.6 15
119.0489 5635.5 20
120.0807 11108.7 40
121.0646 9235.8 33
123.0804 24862.2 90
124.0758 3026.1 10
125.0592 4615.5 16
125.0963 4069.5 14
126.0912 25923.1 93
129.0544 7709.2 27
129.0694 3501.3 12
131.0491 11832.5 42
135.0441 10847.1 39
135.0805 3449.5 12
138.0916 3144.3 11
141.0694 2405.9 8
142.0652 2717.9 9
143.049 8512.1 30
148.0758 4082.5 14
149.0597 30157.9 109
150.0913 216735.3 784
153.0696 4982.7 18
157.0643 4141.7 14
159.0441 18616.6 67
161.0596 11135.7 40
163.0994 2140 7
165.0699 12740.3 46
166.0773 3180.3 11
167.0494 4005.9 14
167.0859 6608.5 23
168.0812 6534.1 23
169.0647 3729.9 13
170.0602 10093.6 36
171.0805 9139.7 33
172.0516 5089.7 18
173.0597 27804.6 100
174.0549 9844.6 35
175.063 5303.8 19
176.0705 71151.3 257
179.0853 16497.4 59
180.0804 4527.5 16
181.0649 11196.6 40
181.1012 6690.4 24
182.0728 4816.8 17
182.0963 5196.9 18
183.0806 7511.2 27
185.0596 18141.7 65
186.067 2261.5 8
187.0622 3846.2 13
187.0752 8891.3 32
189.0782 3434.2 12
190.0867 2968.3 10
191.0853 25877.4 93
192.0937 3802.4 13
193.0643 10399.7 37
193.1007 6068.2 21
194.0735 2763.2 10
195.0803 23128 83
196.0756 6410.5 23
197.0595 9430.1 34
197.0963 13688.7 49
198.0678 2544.9 9
199.0622 5768.7 20
199.0752 18816.1 68
200.0462 5430.3 19
200.0706 17589.2 63
202.0861 6803.7 24
207.0803 16300.7 59
208.0883 12124.7 43
208.1119 39971.6 144
209.0595 10804.7 39
209.0963 11100.8 40
210.0676 12716.2 46
210.0915 6962.9 25
210.1281 3008.4 10
211.0625 5623.7 20
211.0754 19572.2 70
211.1123 3652.9 13
212.071 14667.6 53
212.1072 3000 10
213.0913 6013.9 21
214.0863 23782 86
215.0703 31268.5 113
216.1016 10746.5 38
219.0804 16640.5 60
221.0839 2638.1 9
221.096 5232.7 18
222.0673 7224 26
222.0913 2313.9 8
223.0753 74973.9 271
223.1115 42843.3 155
225.0543 8616.5 31
225.0788 7352.3 26
225.091 29875.1 108
225.1147 5672.5 20
226.0862 152624.9 552
227.0577 13738.6 49
227.0942 160301.1 580
228.0656 8906.1 32
228.0778 4871.4 17
228.0945 13275.8 48
229.0859 22546.9 81
229.1097 88553.1 320
236.0834 11805.8 42
236.1069 41098.7 148
237.0781 7286.4 26
237.0912 22543.1 81
238.0621 9168.7 33
238.0862 51759.8 187
238.1227 10957.9 39
239.0702 14610 52
239.1069 10035.8 36
240.0782 25402.4 91
240.1017 275900.8 999
241.0868 11148 40
241.1154 1992.3 7
242.0811 67966.1 246
242.1185 8249.5 29
243.1008 4048.8 14
249.0908 12639.8 45
250.0864 9987 36
250.0994 6152.7 22
251.094 40390.8 146
251.1065 66483.1 240
252.0783 6436.3 23
252.1027 32252.2 116
253.086 36150.5 130
253.1097 52184.2 188
254.0818 12883.4 46
254.1181 35474.2 128
255.0891 24191.2 87
255.1011 16736.2 60
255.1162 2934.2 10
256.0977 14503.2 52
256.1338 6158.3 22
264.1018 18423.3 66
266.1173 257463 932
267.1258 153769.8 556
268.0965 87859.6 318
269.1164 6938 25
270.1123 50469.3 182
281.1168 6521.6 23
282.1122 36859.7 133
283.1206 30388.8 110
284.1282 95711.4 346
294.1139 4509.1 16
296.1277 9563.6 34
298.1436 203724.1 737
316.1543 14793.7 53
//
