ACCESSION: MSBNK-NaToxAq-NA003176
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0gdl-0490000000-f3241698c9384398a28d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.19
55.054 C4H7+ 1 55.0542 -3.76
59.049 C3H7O+ 1 59.0491 -2.66
69.0698 C5H9+ 1 69.0699 -0.59
70.065 C4H8N+ 1 70.0651 -1.41
79.0542 C6H7+ 1 79.0542 -0.27
81.0699 C6H9+ 1 81.0699 -0.14
85.0647 C5H9O+ 1 85.0648 -0.84
91.0542 C7H7+ 1 91.0542 -0.39
93.0699 C7H9+ 1 93.0699 -0.16
94.0652 C6H8N+ 1 94.0651 0.82
95.0491 C6H7O+ 1 95.0491 -0.66
96.0806 C6H10N+ 1 96.0808 -1.44
97.0285 C5H5O2+ 1 97.0284 1.25
103.0541 C8H7+ 1 103.0542 -0.98
105.0702 C8H9+ 1 105.0699 2.82
107.0855 C8H11+ 1 107.0855 -0.43
108.0571 C7H8O+ 1 108.057 1.36
109.0647 C7H9O+ 1 109.0648 -0.75
110.0599 C6H8NO+ 1 110.06 -1.05
111.0675 C6H9NO+ 1 111.0679 -3.16
111.0803 C7H11O+ 1 111.0804 -1.54
115.0541 C9H7+ 1 115.0542 -0.74
117.0704 C9H9+ 1 117.0699 4.84
118.0649 C8H8N+ 1 118.0651 -1.89
119.0492 C8H7O+ 1 119.0491 0.24
120.0808 C8H10N+ 1 120.0808 0.2
121.0648 C8H9O+ 1 121.0648 -0.19
123.0806 C8H11O+ 1 123.0804 1.38
124.0755 C7H10NO+ 1 124.0757 -1.86
125.0957 C8H13O+ 1 125.0961 -3.33
126.0913 C7H12NO+ 1 126.0913 -0.49
129.0543 C6H9O3+ 1 129.0546 -2.79
129.0698 C10H9+ 1 129.0699 -0.64
131.0492 C9H7O+ 1 131.0491 0.14
135.0441 C8H7O2+ 1 135.0441 0.2
135.0807 C9H11O+ 1 135.0804 1.6
141.0699 C11H9+ 1 141.0699 0.24
142.0649 C10H8N+ 1 142.0651 -1.46
143.049 C10H7O+ 1 143.0491 -0.78
148.0756 C9H10NO+ 1 148.0757 -0.67
149.0596 C9H9O2+ 1 149.0597 -0.84
150.0913 C9H12NO+ 1 150.0913 -0.48
152.0625 C12H8+ 1 152.0621 2.74
153.0698 C12H9+ 1 153.0699 -0.68
153.0908 C9H13O2+ 1 153.091 -1.45
155.0853 C12H11+ 1 155.0855 -1.17
157.0646 C11H9O+ 1 157.0648 -0.92
159.044 C10H7O2+ 1 159.0441 -0.57
160.0515 C10H8O2+ 1 160.0519 -2.39
161.0597 C10H9O2+ 1 161.0597 -0.1
165.0698 C13H9+ 1 165.0699 -0.5
167.0492 C12H7O+ 1 167.0491 0.56
167.0726 C12H9N+ 1 167.073 -2.21
167.0852 C13H11+ 1 167.0855 -1.86
168.0806 C12H10N+ 1 168.0808 -1.29
169.0647 C12H9O+ 1 169.0648 -0.71
169.0889 C12H11N+ 1 169.0886 2.05
170.0598 C11H8NO+ 1 170.06 -1.5
170.0964 C12H12N+ 1 170.0964 0.07
171.0804 C12H11O+ 1 171.0804 -0.52
172.0521 C11H8O2+ 1 172.0519 1.22
173.0597 C11H9O2+ 1 173.0597 -0.02
174.0547 C10H8NO2+ 1 174.055 -1.66
175.0625 C10H9NO2+ 1 175.0628 -1.82
176.0705 C10H10NO2+ 1 176.0706 -0.42
178.0776 C14H10+ 1 178.0777 -0.62
179.0853 C14H11+ 1 179.0855 -1.03
180.0807 C13H10N+ 1 180.0808 -0.24
181.0647 C13H9O+ 1 181.0648 -0.29
181.1009 C14H13+ 1 181.1012 -1.52
182.0726 C13H10O+ 1 182.0726 -0.11
182.0962 C13H12N+ 1 182.0964 -1.24
183.0803 C13H11O+ 1 183.0804 -0.77
185.0597 C12H9O2+ 1 185.0597 -0.29
186.0675 C12H10O2+ 1 186.0675 -0.37
187.0627 C11H9NO2+ 1 187.0628 -0.26
187.0753 C12H11O2+ 1 187.0754 -0.52
189.0786 C11H11NO2+ 1 189.0784 0.8
190.0774 C15H10+ 1 190.0777 -1.33
190.0871 C11H12NO2+ 1 190.0863 4.41
191.0854 C15H11+ 1 191.0855 -0.52
192.0804 C14H10N+ 1 192.0808 -2.16
192.0932 C15H12+ 1 192.0934 -0.75
193.0647 C14H9O+ 1 193.0648 -0.62
193.0885 C14H11N+ 1 193.0886 -0.65
193.1012 C15H13+ 1 193.1012 -0.03
194.0725 C14H10O+ 1 194.0726 -0.45
195.0804 C14H11O+ 1 195.0804 -0.29
196.0758 C13H10NO+ 1 196.0757 0.81
196.0892 C14H12O+ 1 196.0883 4.53
196.1124 C14H14N+ 1 196.1121 1.78
197.0596 C13H9O2+ 1 197.0597 -0.71
197.0843 C13H11NO+ 1 197.0835 3.75
197.096 C14H13O+ 1 197.0961 -0.22
198.068 C13H10O2+ 1 198.0675 2.37
198.0914 C13H12NO+ 1 198.0913 0.34
199.039 C12H7O3+ 1 199.039 0.25
199.0627 C12H9NO2+ 1 199.0628 -0.31
199.0753 C13H11O2+ 1 199.0754 -0.1
200.047 C12H8O3+ 1 200.0468 0.78
200.0708 C12H10NO2+ 1 200.0706 1.21
200.1068 C13H14NO+ 1 200.107 -1.12
202.0868 C12H12NO2+ 1 202.0863 2.86
207.0805 C15H11O+ 1 207.0804 0.28
208.0757 C14H10NO+ 1 208.0757 0.22
208.0883 C15H12O+ 1 208.0883 0.06
208.1119 C15H14N+ 1 208.1121 -0.85
209.0595 C14H9O2+ 1 209.0597 -1.22
209.0966 C15H13O+ 1 209.0961 2.61
210.0676 C14H10O2+ 1 210.0675 0.31
210.0916 C14H12NO+ 1 210.0913 1.08
210.1284 C15H16N+ 1 210.1277 3.36
211.0631 C13H9NO2+ 1 211.0628 1.62
211.0755 C14H11O2+ 1 211.0754 0.6
211.1127 C15H15O+ 1 211.1117 4.67
212.0707 C13H10NO2+ 1 212.0706 0.6
212.1073 C14H14NO+ 1 212.107 1.5
213.0792 C13H11NO2+ 1 213.0784 3.82
213.091 C14H13O2+ 1 213.091 -0.2
214.0862 C13H12NO2+ 1 214.0863 -0.05
215.0701 C13H11O3+ 1 215.0703 -0.74
216.1022 C13H14NO2+ 1 216.1019 1.35
219.0802 C16H11O+ 1 219.0804 -0.96
221.0594 C15H9O2+ 1 221.0597 -1.61
221.0829 C15H11NO+ 1 221.0835 -2.67
222.068 C15H10O2+ 1 222.0675 2.11
222.0919 C15H12NO+ 1 222.0913 2.7
223.0753 C15H11O2+ 1 223.0754 -0.16
223.1115 C16H15O+ 1 223.1117 -1.16
224.0714 C14H10NO2+ 1 224.0706 3.59
224.1077 C15H14NO+ 1 224.107 3.28
225.0546 C14H9O3+ 1 225.0546 -0.2
225.0787 C14H11NO2+ 1 225.0784 1.34
225.0912 C15H13O2+ 1 225.091 0.65
225.1152 C15H15NO+ 1 225.1148 1.64
226.0862 C14H12NO2+ 1 226.0863 -0.36
227.0577 C13H9NO3+ 1 227.0577 -0.05
227.0944 C14H13NO2+ 1 227.0941 1.52
228.0658 C13H10NO3+ 1 228.0655 1.35
228.0784 C14H12O3+ 1 228.0781 1.14
228.1029 C14H14NO2+ 1 228.1019 4.26
229.0863 C14H13O3+ 1 229.0859 1.47
229.1097 C14H15NO2+ 1 229.1097 0.04
235.0748 C16H11O2+ 1 235.0754 -2.24
236.0832 C16H12O2+ 1 236.0832 0.03
236.1068 C16H14NO+ 1 236.107 -0.64
237.0784 C15H11NO2+ 1 237.0784 -0.27
237.0913 C16H13O2+ 1 237.091 1.13
237.1172 C6H21O9+ 1 237.118 -3.54
238.0626 C15H10O3+ 1 238.0624 0.85
238.0862 C15H12NO2+ 1 238.0863 -0.07
238.1227 C16H16NO+ 1 238.1226 0.27
239.0707 C15H11O3+ 1 239.0703 1.81
239.1072 C16H15O2+ 1 239.1067 2.47
240.0781 C15H12O3+ 1 240.0781 0.09
240.1017 C15H14NO2+ 1 240.1019 -0.82
241.0741 C14H11NO3+ 1 241.0733 3.21
242.081 C14H12NO3+ 1 242.0812 -0.7
242.118 C15H16NO2+ 1 242.1176 1.72
243.101 C15H15O3+ 1 243.1016 -2.21
249.0914 C17H13O2+ 1 249.091 1.77
250.0863 C16H12NO2+ 1 250.0863 0.32
251.0943 C16H13NO2+ 1 251.0941 0.81
251.1065 C17H15O2+ 1 251.1067 -0.6
252.1022 C16H14NO2+ 1 252.1019 1.36
253.086 C16H13O3+ 1 253.0859 0.24
253.1103 C16H15NO2+ 1 253.1097 2.33
254.0814 C15H12NO3+ 1 254.0812 0.74
254.118 C16H16NO2+ 1 254.1176 1.67
255.0892 C15H13NO3+ 1 255.089 0.99
256.0974 C15H14NO3+ 1 256.0968 2.36
256.1334 C16H18NO2+ 1 256.1332 0.78
264.1016 C17H14NO2+ 1 264.1019 -1.03
266.1173 C17H16NO2+ 1 266.1176 -0.78
267.126 C17H17NO2+ 1 267.1254 2.26
268.0966 C16H14NO3+ 1 268.0968 -0.95
270.1122 C16H16NO3+ 1 270.1125 -1.04
282.1124 C17H16NO3+ 1 282.1125 -0.25
283.12 C17H17NO3+ 1 283.1203 -0.94
284.1281 C17H18NO3+ 1 284.1281 -0.02
294.1122 C18H16NO3+ 1 294.1125 -1.08
296.1284 C18H18NO3+ 1 296.1281 1
298.1436 C18H20NO3+ 1 298.1438 -0.73
316.154 C18H22NO4+ 1 316.1543 -1.01
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
55.0177 5081.5 19
55.054 4237.5 16
59.049 10970.5 41
69.0698 4686.7 17
70.065 8559.9 32
79.0542 7384.7 27
81.0699 2285.4 8
85.0647 9045.4 34
91.0542 11633.2 44
93.0699 18593 70
94.0652 4032.8 15
95.0491 3106.4 11
96.0806 6278.9 23
97.0285 4612.5 17
103.0541 5505.6 20
105.0702 2715.6 10
107.0855 20814.2 78
108.0571 2536.3 9
109.0647 20496.8 77
110.0599 8251.4 31
111.0675 3078.1 11
111.0803 4871.1 18
115.0541 14249.1 53
117.0704 2178.2 8
118.0649 6061.9 22
119.0492 4508.1 17
120.0808 7588.3 28
121.0648 4826.7 18
123.0806 12540.4 47
124.0755 2154.1 8
125.0957 3040.6 11
126.0913 15913.7 60
129.0543 3973.5 15
129.0698 2883.5 10
131.0492 14860.4 56
135.0441 11834.7 44
135.0807 3543 13
141.0699 5098 19
142.0649 6558 24
143.049 10271.7 38
148.0756 8245.3 31
149.0596 23242.3 87
150.0913 169334 640
152.0625 2256.2 8
153.0698 10671.6 40
153.0908 2493.1 9
155.0853 5104.5 19
157.0646 4390.9 16
159.044 17035.3 64
160.0515 2359.5 8
161.0597 7056 26
165.0698 30722.1 116
167.0492 5193.2 19
167.0726 2641 9
167.0852 12063.3 45
168.0806 9737.3 36
169.0647 6230.9 23
169.0889 2201.4 8
170.0598 9381.3 35
170.0964 2858 10
171.0804 8648.4 32
172.0521 5716.5 21
173.0597 19784.2 74
174.0547 10329 39
175.0625 5449 20
176.0705 52860 200
178.0776 6979.8 26
179.0853 27015.7 102
180.0807 7699 29
181.0647 14740 55
181.1009 7010.1 26
182.0726 11420.2 43
182.0962 12197.8 46
183.0803 11784.2 44
185.0597 19013.8 71
186.0675 2996.6 11
187.0627 2515.9 9
187.0753 10703 40
189.0786 2692.6 10
190.0774 4401.6 16
190.0871 2512.6 9
191.0854 26278.6 99
192.0804 2999.2 11
192.0932 5204.3 19
193.0647 13505.3 51
193.0885 6123 23
193.1012 4774.2 18
194.0725 3324.2 12
195.0804 32640.7 123
196.0758 9457.2 35
196.0892 2787.6 10
196.1124 2830.6 10
197.0596 11337 42
197.0843 2090.1 7
197.096 14735.3 55
198.068 5659.4 21
198.0914 7244.8 27
199.039 4057 15
199.0627 15082.5 57
199.0753 17179.7 65
200.047 5362.4 20
200.0708 12194.1 46
200.1068 2160.4 8
202.0868 7170 27
207.0805 15070.5 57
208.0757 5324.2 20
208.0883 16193.4 61
208.1119 48130.1 182
209.0595 17337.5 65
209.0966 7870 29
210.0676 22485.1 85
210.0916 14740.2 55
210.1284 2689.8 10
211.0631 10622.5 40
211.0755 19529.3 73
211.1127 4257.3 16
212.0707 21610.1 81
212.1073 5299.8 20
213.0792 8729.1 33
213.091 6693.8 25
214.0862 37260.9 140
215.0701 17619.3 66
216.1022 8106.4 30
219.0802 10930.1 41
221.0594 3673.4 13
221.0829 2875.4 10
222.068 7702.4 29
222.0919 5883.6 22
223.0753 55443.7 209
223.1115 22707.4 85
224.0714 13216.3 50
224.1077 8587.4 32
225.0546 12470.3 47
225.0787 9201.2 34
225.0912 17087.7 64
225.1152 8493.8 32
226.0862 145274.7 549
227.0577 28300.2 107
227.0944 91584.1 346
228.0658 11562 43
228.0784 3398.5 12
228.1029 26354.7 99
229.0863 9091.8 34
229.1097 60164.7 227
235.0748 2740.4 10
236.0832 9250.8 35
236.1068 29910.3 113
237.0784 6183.7 23
237.0913 13830 52
237.1172 2378.5 8
238.0626 9157.5 34
238.0862 57019.8 215
238.1227 18020.7 68
239.0707 11287.7 42
239.1072 4777 18
240.0781 14803.9 56
240.1017 264021.3 999
241.0741 2655.9 10
242.081 47647.4 180
242.118 6226.7 23
243.101 2149.2 8
249.0914 5952.9 22
250.0863 15980.2 60
251.0943 31616.8 119
251.1065 20748.7 78
252.1022 42229.7 159
253.086 14037.5 53
253.1103 30608.3 115
254.0814 14492.4 54
254.118 37901.8 143
255.0892 16469.9 62
256.0974 10741.8 40
256.1334 4640.1 17
264.1016 17833 67
266.1173 159283.7 602
267.126 69279.9 262
268.0966 74428.4 281
270.1122 20798.7 78
282.1124 40105.9 151
283.12 5585.8 21
284.1281 41413.7 156
294.1122 5682.3 21
296.1284 5980 22
298.1436 29973.8 113
316.154 3016.5 11
//
