ACCESSION: MSBNK-NaToxAq-NA003175
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-016u-0390000000-07e5094d3661c2cb7480
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.33
55.0542 C4H7+ 1 55.0542 0.12
59.049 C3H7O+ 1 59.0491 -2.08
69.0697 C5H9+ 1 69.0699 -2.58
70.0651 C4H8N+ 1 70.0651 -0.97
79.0543 C6H7+ 1 79.0542 0.41
81.0697 C6H9+ 1 81.0699 -1.93
83.0856 C6H11+ 1 83.0855 1.43
85.0647 C5H9O+ 1 85.0648 -1.37
91.0542 C7H7+ 1 91.0542 -0.39
93.0698 C7H9+ 1 93.0699 -0.9
94.0651 C6H8N+ 1 94.0651 -0.4
95.0493 C6H7O+ 1 95.0491 1.66
96.0805 C6H10N+ 1 96.0808 -2.47
97.0283 C5H5O2+ 1 97.0284 -1.03
97.0647 C6H9O+ 1 97.0648 -1.28
100.0754 C5H10NO+ 1 100.0757 -3.18
103.054 C8H7+ 1 103.0542 -2.24
105.07 C8H9+ 1 105.0699 1.44
107.0854 C8H11+ 1 107.0855 -0.92
108.0567 C7H8O+ 1 108.057 -2.17
109.0647 C7H9O+ 1 109.0648 -0.82
110.06 C6H8NO+ 1 110.06 -0.08
111.0679 C6H9NO+ 1 111.0679 0.54
111.0805 C7H11O+ 1 111.0804 0.66
115.054 C9H7+ 1 115.0542 -1.67
117.0699 C9H9+ 1 117.0699 0.6
118.0649 C8H8N+ 1 118.0651 -1.63
119.0489 C8H7O+ 1 119.0491 -2.01
120.0809 C8H10N+ 1 120.0808 1.02
121.0648 C8H9O+ 1 121.0648 -0.06
123.0803 C8H11O+ 1 123.0804 -1.22
124.076 C7H10NO+ 1 124.0757 2.87
125.0597 C7H9O2+ 1 125.0597 -0.33
125.096 C8H13O+ 1 125.0961 -1.01
126.0912 C7H12NO+ 1 126.0913 -1.1
129.0545 C6H9O3+ 1 129.0546 -0.9
129.0694 C10H9+ 1 129.0699 -3.48
131.049 C9H7O+ 1 131.0491 -1.03
135.0439 C8H7O2+ 1 135.0441 -1.16
141.07 C11H9+ 1 141.0699 1.22
142.0652 C10H8N+ 1 142.0651 0.79
143.0491 C10H7O+ 1 143.0491 -0.25
148.0759 C9H10NO+ 1 148.0757 1.28
149.0596 C9H9O2+ 1 149.0597 -0.54
150.0912 C9H12NO+ 1 150.0913 -0.68
153.0694 C12H9+ 1 153.0699 -3.07
153.091 C9H13O2+ 1 153.091 0.05
155.0857 C12H11+ 1 155.0855 0.8
157.0648 C11H9O+ 1 157.0648 -0.05
159.044 C10H7O2+ 1 159.0441 -0.29
160.0516 C10H8O2+ 1 160.0519 -1.91
161.0596 C10H9O2+ 1 161.0597 -0.39
163.0992 C10H13NO+ 1 163.0992 0.33
165.0698 C13H9+ 1 165.0699 -0.59
167.0491 C12H7O+ 1 167.0491 -0.53
167.0855 C13H11+ 1 167.0855 -0.31
168.0807 C12H10N+ 1 168.0808 -0.39
169.0649 C12H9O+ 1 169.0648 0.91
170.0599 C11H8NO+ 1 170.06 -0.96
171.0804 C12H11O+ 1 171.0804 -0.17
172.0515 C11H8O2+ 1 172.0519 -2.06
173.0595 C11H9O2+ 1 173.0597 -0.99
174.0549 C10H8NO2+ 1 174.055 -0.44
175.0626 C10H9NO2+ 1 175.0628 -0.95
176.0705 C10H10NO2+ 1 176.0706 -0.77
178.0782 C14H10+ 1 178.0777 2.81
179.0854 C14H11+ 1 179.0855 -0.52
180.0809 C13H10N+ 1 180.0808 0.6
180.0928 C14H12+ 1 180.0934 -3.22
181.0648 C13H9O+ 1 181.0648 0.13
181.1011 C14H13+ 1 181.1012 -0.67
182.0723 C13H10O+ 1 182.0726 -1.96
182.0962 C13H12N+ 1 182.0964 -1.32
183.0804 C13H11O+ 1 183.0804 -0.44
185.0595 C12H9O2+ 1 185.0597 -0.95
186.0683 C12H10O2+ 1 186.0675 3.98
187.063 C11H9NO2+ 1 187.0628 1.2
187.0753 C12H11O2+ 1 187.0754 -0.36
190.0856 C11H12NO2+ 1 190.0863 -3.38
191.0854 C15H11+ 1 191.0855 -0.92
192.0935 C15H12+ 1 192.0934 0.6
193.0648 C14H9O+ 1 193.0648 -0.06
193.0879 C14H11N+ 1 193.0886 -3.49
193.1008 C15H13+ 1 193.1012 -2.08
194.0732 C14H10O+ 1 194.0726 2.77
195.0803 C14H11O+ 1 195.0804 -0.61
196.0756 C13H10NO+ 1 196.0757 -0.67
196.0878 C14H12O+ 1 196.0883 -2.55
197.0594 C13H9O2+ 1 197.0597 -1.33
197.0961 C14H13O+ 1 197.0961 0.09
198.0546 C12H8NO2+ 1 198.055 -1.77
198.0678 C13H10O2+ 1 198.0675 1.6
198.0915 C13H12NO+ 1 198.0913 0.96
199.0626 C12H9NO2+ 1 199.0628 -0.85
199.0752 C13H11O2+ 1 199.0754 -0.56
200.0468 C12H8O3+ 1 200.0468 -0.05
200.0707 C12H10NO2+ 1 200.0706 0.3
202.0856 C12H12NO2+ 1 202.0863 -3.33
207.0802 C15H11O+ 1 207.0804 -1.27
208.0759 C14H10NO+ 1 208.0757 1.1
208.0886 C15H12O+ 1 208.0883 1.52
208.1119 C15H14N+ 1 208.1121 -0.78
209.0597 C14H9O2+ 1 209.0597 0.02
209.0966 C15H13O+ 1 209.0961 2.24
210.0675 C14H10O2+ 1 210.0675 -0.27
210.0914 C14H12NO+ 1 210.0913 0.21
210.1274 C15H16N+ 1 210.1277 -1.57
211.0634 C13H9NO2+ 1 211.0628 2.85
211.0753 C14H11O2+ 1 211.0754 -0.42
211.1117 C15H15O+ 1 211.1117 -0.31
212.0706 C13H10NO2+ 1 212.0706 0.17
212.0833 C14H12O2+ 1 212.0832 0.66
212.1066 C14H14NO+ 1 212.107 -1.88
213.079 C13H11NO2+ 1 213.0784 2.6
213.0911 C14H13O2+ 1 213.091 0.44
214.0862 C13H12NO2+ 1 214.0863 -0.12
215.0701 C13H11O3+ 1 215.0703 -0.81
216.1014 C13H14NO2+ 1 216.1019 -2.53
219.0804 C16H11O+ 1 219.0804 -0.06
220.0892 C16H12O+ 1 220.0883 4.31
221.0598 C15H9O2+ 1 221.0597 0.25
221.0836 C15H11NO+ 1 221.0835 0.43
221.0959 C16H13O+ 1 221.0961 -0.75
222.0671 C15H10O2+ 1 222.0675 -1.95
222.0913 C15H12NO+ 1 222.0913 -0.05
223.0753 C15H11O2+ 1 223.0754 -0.44
223.1116 C16H15O+ 1 223.1117 -0.82
225.0542 C14H9O3+ 1 225.0546 -1.76
225.0786 C14H11NO2+ 1 225.0784 0.59
225.091 C15H13O2+ 1 225.091 0.04
225.115 C15H15NO+ 1 225.1148 0.89
226.0861 C14H12NO2+ 1 226.0863 -0.5
226.1225 C15H16NO+ 1 226.1226 -0.6
227.0577 C13H9NO3+ 1 227.0577 0.15
227.0943 C14H13NO2+ 1 227.0941 1.05
228.0658 C13H10NO3+ 1 228.0655 1.35
228.0792 C14H12O3+ 1 228.0781 4.82
228.0938 C18H12+ 1 228.0934 1.88
229.0856 C14H13O3+ 1 229.0859 -1.27
229.1097 C14H15NO2+ 1 229.1097 -0.29
235.0751 C16H11O2+ 1 235.0754 -1.27
236.0831 C16H12O2+ 1 236.0832 -0.16
236.1069 C16H14NO+ 1 236.107 -0.58
237.0783 C15H11NO2+ 1 237.0784 -0.34
237.0911 C16H13O2+ 1 237.091 0.42
237.1175 C6H21O9+ 1 237.118 -2
238.0627 C15H10O3+ 1 238.0624 0.98
238.0862 C15H12NO2+ 1 238.0863 -0.2
238.1228 C16H16NO+ 1 238.1226 0.66
239.0702 C15H11O3+ 1 239.0703 -0.43
239.0952 C15H13NO2+ 1 239.0941 4.59
239.1069 C16H15O2+ 1 239.1067 1.13
240.0786 C15H12O3+ 1 240.0781 2.19
240.1016 C15H14NO2+ 1 240.1019 -1.14
241.0868 C15H13O3+ 1 241.0859 3.51
241.1153 C8H19NO7+ 1 241.1156 -1.44
242.081 C14H12NO3+ 1 242.0812 -0.7
242.1172 C15H16NO2+ 1 242.1176 -1.43
249.0906 C17H13O2+ 1 249.091 -1.6
250.0864 C16H12NO2+ 1 250.0863 0.74
250.0991 C17H14O2+ 1 250.0988 1.16
251.094 C16H13NO2+ 1 251.0941 -0.47
251.1065 C17H15O2+ 1 251.1067 -0.66
252.0783 C16H12O3+ 1 252.0781 0.78
252.1026 C16H14NO2+ 1 252.1019 2.87
253.0858 C16H13O3+ 1 253.0859 -0.36
253.11 C16H15NO2+ 1 253.1097 0.88
254.0814 C15H12NO3+ 1 254.0812 1.04
254.1178 C16H16NO2+ 1 254.1176 1.07
255.089 C15H13NO3+ 1 255.089 0.21
255.1003 C16H15O3+ 1 255.1016 -4.83
256.0971 C15H14NO3+ 1 256.0968 0.93
256.1339 C16H18NO2+ 1 256.1332 2.69
264.1018 C17H14NO2+ 1 264.1019 -0.34
266.1173 C17H16NO2+ 1 266.1176 -1.12
267.1257 C17H17NO2+ 1 267.1254 1.23
268.0966 C16H14NO3+ 1 268.0968 -0.95
269.1167 C17H17O3+ 1 269.1172 -2.03
270.1121 C16H16NO3+ 1 270.1125 -1.49
281.1167 C18H17O3+ 1 281.1172 -1.95
282.1122 C17H16NO3+ 1 282.1125 -0.9
283.1212 C17H17NO3+ 1 283.1203 3.05
284.1281 C17H18NO3+ 1 284.1281 -0.12
294.1115 C18H16NO3+ 1 294.1125 -3.26
296.1278 C18H18NO3+ 1 296.1281 -1.16
298.1436 C18H20NO3+ 1 298.1438 -0.73
316.1536 C18H22NO4+ 1 316.1543 -2.26
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
55.0177 4322 16
55.0542 2087.7 7
59.049 12789.2 47
69.0697 4872.5 18
70.0651 9865.7 36
79.0543 3852.8 14
81.0697 2271.4 8
83.0856 2618.7 9
85.0647 8986.9 33
91.0542 10382 38
93.0698 25839.6 96
94.0651 2900.7 10
95.0493 4205.2 15
96.0805 2787 10
97.0283 2769.8 10
97.0647 3051.6 11
100.0754 2997.5 11
103.054 4617.9 17
105.07 1995.9 7
107.0854 25681.4 95
108.0567 3635.2 13
109.0647 25804.8 96
110.06 8878 33
111.0679 4862.3 18
111.0805 3796 14
115.054 8284.2 30
117.0699 2624.7 9
118.0649 3740.1 13
119.0489 3944.2 14
120.0809 7963 29
121.0648 7049.6 26
123.0803 21196 78
124.076 3645.1 13
125.0597 5693 21
125.096 3586.1 13
126.0912 17729.5 66
129.0545 5265.1 19
129.0694 3533.5 13
131.049 13023.1 48
135.0439 11891.9 44
141.07 4321.5 16
142.0652 5389.8 20
143.0491 9313.9 34
148.0759 5337.5 19
149.0596 25121.7 93
150.0912 188267.6 701
153.0694 7287.5 27
153.091 2649.2 9
155.0857 4340.1 16
157.0648 4462.3 16
159.044 15509.3 57
160.0516 2870.8 10
161.0596 9724.2 36
163.0992 2390.6 8
165.0698 18450.2 68
167.0491 3723.1 13
167.0855 8158.3 30
168.0807 7111.6 26
169.0649 4602.5 17
170.0599 10674.7 39
171.0804 9993.5 37
172.0515 3459.1 12
173.0595 20971 78
174.0549 10890.9 40
175.0626 4822.3 17
176.0705 53832.5 200
178.0782 2979.4 11
179.0854 20681 77
180.0809 4635.9 17
180.0928 2708.6 10
181.0648 11669.8 43
181.1011 7430.3 27
182.0723 7143.8 26
182.0962 6059 22
183.0804 8038.8 29
185.0595 18025.1 67
186.0683 3982.6 14
187.063 2647.9 9
187.0753 9946.1 37
190.0856 2039.3 7
191.0854 30166.2 112
192.0935 4732.4 17
193.0648 12344.2 45
193.0879 4405.7 16
193.1008 4390.6 16
194.0732 2917.1 10
195.0803 28452.9 106
196.0756 6580.7 24
196.0878 2431.1 9
197.0594 10871.5 40
197.0961 16572.8 61
198.0546 2138.7 7
198.0678 4818.1 17
198.0915 4441.7 16
199.0626 14345 53
199.0752 17680.8 65
200.0468 6751.1 25
200.0707 14042.9 52
202.0856 9087.6 33
207.0802 13164.2 49
208.0759 4038.9 15
208.0886 12106.6 45
208.1119 42223.5 157
209.0597 14261.6 53
209.0966 9415.6 35
210.0675 16944.9 63
210.0914 9817 36
210.1274 3366.1 12
211.0634 7422.9 27
211.0753 16969.7 63
211.1117 4152.5 15
212.0706 20862.7 77
212.0833 2476.5 9
212.1066 5435.5 20
213.079 6594 24
213.0911 7943.7 29
214.0862 32619.5 121
215.0701 22506.3 83
216.1014 9841.5 36
219.0804 15848.5 59
220.0892 5372.2 20
221.0598 2892.6 10
221.0836 3902.9 14
221.0959 3962.8 14
222.0671 8521.5 31
222.0913 4187.7 15
223.0753 64890.1 241
223.1116 36340.5 135
225.0542 12357.9 46
225.0786 9556.1 35
225.091 21442.2 79
225.115 8012.1 29
226.0861 140606.9 523
226.1225 8106 30
227.0577 21695.2 80
227.0943 121991.6 454
228.0658 11581.1 43
228.0792 2988.5 11
228.0938 11243.4 41
229.0856 17603.2 65
229.1097 77347 288
235.0751 2819.6 10
236.0831 9328.4 34
236.1069 37373.2 139
237.0783 6663.9 24
237.0911 21062.9 78
237.1175 3002.2 11
238.0627 12448.8 46
238.0862 52942.9 197
238.1228 14747.1 54
239.0702 12383.5 46
239.0952 11812.8 44
239.1069 8016.4 29
240.0786 21083.1 78
240.1016 268121.8 999
241.0868 6673.5 24
241.1153 2168.7 8
242.081 55958.6 208
242.1172 8133.1 30
249.0906 7332.9 27
250.0864 13976.2 52
250.0991 4196.4 15
251.094 38817.3 144
251.1065 40715.2 151
252.0783 5166.1 19
252.1026 38221 142
253.0858 24604.5 91
253.11 40479.5 150
254.0814 12736.2 47
254.1178 41369.8 154
255.089 21432.2 79
255.1003 6777 25
256.0971 12730.3 47
256.1339 5317 19
264.1018 15322.8 57
266.1173 207200.3 772
267.1257 116890.4 435
268.0966 89512.4 333
269.1167 5161.2 19
270.1121 31130.5 115
281.1167 2340.7 8
282.1122 40201.7 149
283.1212 15075.4 56
284.1281 59135.5 220
294.1115 4440.8 16
296.1278 6649.8 24
298.1436 81983.3 305
316.1536 7560.5 28
//
