ACCESSION: MSBNK-NaToxAq-NA003177
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0fvl-0590000000-23906b9d6851bbddbf03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.12
59.049 C3H7O+ 1 59.0491 -2.34
67.0542 C5H7+ 1 67.0542 -0.29
69.0697 C5H9+ 1 69.0699 -1.92
70.0651 C4H8N+ 1 70.0651 -0.76
79.0542 C6H7+ 1 79.0542 -0.27
83.0855 C6H11+ 1 83.0855 -0.59
85.0648 C5H9O+ 1 85.0648 -0.48
91.0541 C7H7+ 1 91.0542 -0.97
93.0698 C7H9+ 1 93.0699 -0.57
94.0652 C6H8N+ 1 94.0651 0.57
95.0489 C6H7O+ 1 95.0491 -2.35
96.0807 C6H10N+ 1 96.0808 -1.12
97.0285 C5H5O2+ 1 97.0284 1.33
97.0647 C6H9O+ 1 97.0648 -0.57
100.0758 C5H10NO+ 1 100.0757 1.24
103.0541 C8H7+ 1 103.0542 -0.84
105.0695 C8H9+ 1 105.0699 -4
107.0855 C8H11+ 1 107.0855 -0.28
108.0568 C7H8O+ 1 108.057 -1.32
109.0647 C7H9O+ 1 109.0648 -0.96
110.06 C6H8NO+ 1 110.06 -0.29
111.0679 C6H9NO+ 1 111.0679 -0.07
111.0804 C7H11O+ 1 111.0804 -0.31
115.0542 C9H7+ 1 115.0542 -0.54
117.0696 C9H9+ 1 117.0699 -2.53
118.0648 C8H8N+ 1 118.0651 -2.92
119.0491 C8H7O+ 1 119.0491 -0.72
120.0808 C8H10N+ 1 120.0808 0.33
121.0649 C8H9O+ 1 121.0648 0.76
123.0803 C8H11O+ 1 123.0804 -0.85
125.0594 C7H9O2+ 1 125.0597 -2.53
126.0913 C7H12NO+ 1 126.0913 -0.31
129.0697 C10H9+ 1 129.0699 -1.47
131.049 C9H7O+ 1 131.0491 -1.14
135.0439 C8H7O2+ 1 135.0441 -1.5
135.0678 C8H9NO+ 1 135.0679 -0.41
138.0909 C8H12NO+ 1 138.0913 -3.06
139.0539 C11H7+ 1 139.0542 -2.48
141.0697 C11H9+ 1 141.0699 -1.27
142.065 C10H8N+ 1 142.0651 -0.93
143.0489 C10H7O+ 1 143.0491 -1.63
145.0644 C10H9O+ 1 145.0648 -2.47
146.0597 C9H8NO+ 1 146.06 -2.02
147.0441 C9H7O2+ 1 147.0441 0.41
148.0758 C9H10NO+ 1 148.0757 0.46
149.0596 C9H9O2+ 1 149.0597 -0.74
150.0912 C9H12NO+ 1 150.0913 -0.68
152.0619 C12H8+ 1 152.0621 -0.78
153.0697 C12H9+ 1 153.0699 -1.08
155.0857 C12H11+ 1 155.0855 1.19
156.0807 C11H10N+ 1 156.0808 -0.18
157.0647 C11H9O+ 1 157.0648 -0.34
159.0439 C10H7O2+ 1 159.0441 -0.96
160.0524 C10H8O2+ 1 160.0519 2.95
161.0598 C10H9O2+ 1 161.0597 0.47
165.0697 C13H9+ 1 165.0699 -0.77
166.0771 C13H10+ 1 166.0777 -3.34
167.0494 C12H7O+ 1 167.0491 1.57
167.073 C12H9N+ 1 167.073 0.07
167.0853 C13H11+ 1 167.0855 -1.23
168.0808 C12H10N+ 1 168.0808 0.16
169.0649 C12H9O+ 1 169.0648 0.37
170.06 C11H8NO+ 1 170.06 -0.06
170.0964 C12H12N+ 1 170.0964 -0.02
171.0804 C12H11O+ 1 171.0804 -0.25
171.1042 C12H13N+ 1 171.1043 -0.29
172.0518 C11H8O2+ 1 172.0519 -0.47
173.0597 C11H9O2+ 1 173.0597 0.07
174.0549 C10H8NO2+ 1 174.055 -0.35
175.0627 C10H9NO2+ 1 175.0628 -0.69
176.0705 C10H10NO2+ 1 176.0706 -0.42
178.0776 C14H10+ 1 178.0777 -0.79
179.0854 C14H11+ 1 179.0855 -0.44
180.0571 C13H8O+ 1 180.057 0.64
180.0806 C13H10N+ 1 180.0808 -0.84
180.0926 C14H12+ 1 180.0934 -4.24
181.0647 C13H9O+ 1 181.0648 -0.37
181.0878 C13H11N+ 1 181.0886 -4.53
181.1008 C14H13+ 1 181.1012 -2.02
182.0726 C13H10O+ 1 182.0726 -0.2
182.0963 C13H12N+ 1 182.0964 -0.65
183.0801 C13H11O+ 1 183.0804 -1.94
185.0597 C12H9O2+ 1 185.0597 -0.13
186.0679 C12H10O2+ 1 186.0675 1.76
187.0625 C11H9NO2+ 1 187.0628 -1.41
187.0754 C12H11O2+ 1 187.0754 0.05
189.0786 C11H11NO2+ 1 189.0784 0.72
190.0776 C15H10+ 1 190.0777 -0.36
191.0853 C15H11+ 1 191.0855 -0.99
192.0805 C14H10N+ 1 192.0808 -1.61
192.0938 C15H12+ 1 192.0934 2.11
193.0646 C14H9O+ 1 193.0648 -1.25
193.0885 C14H11N+ 1 193.0886 -0.33
193.101 C15H13+ 1 193.1012 -1.06
194.0731 C14H10O+ 1 194.0726 2.3
194.097 C14H12N+ 1 194.0964 3.21
195.0804 C14H11O+ 1 195.0804 -0.37
196.0759 C13H10NO+ 1 196.0757 0.97
196.0883 C14H12O+ 1 196.0883 0.25
196.112 C14H14N+ 1 196.1121 -0.32
197.0597 C13H9O2+ 1 197.0597 -0.25
197.0841 C13H11NO+ 1 197.0835 3.13
197.0958 C14H13O+ 1 197.0961 -1.61
198.055 C12H8NO2+ 1 198.055 0.23
198.0673 C13H10O2+ 1 198.0675 -0.94
198.0913 C13H12NO+ 1 198.0913 -0.12
199.0387 C12H7O3+ 1 199.039 -1.51
199.0628 C12H9NO2+ 1 199.0628 0.07
199.0753 C13H11O2+ 1 199.0754 -0.4
200.047 C12H8O3+ 1 200.0468 1.24
200.0706 C12H10NO2+ 1 200.0706 0.15
200.1071 C13H14NO+ 1 200.107 0.79
202.0866 C12H12NO2+ 1 202.0863 1.95
206.0959 C15H12N+ 1 206.0964 -2.33
207.0805 C15H11O+ 1 207.0804 0.13
207.1036 C15H13N+ 1 207.1043 -3.36
208.0761 C14H10NO+ 1 208.0757 1.83
208.0884 C15H12O+ 1 208.0883 0.86
208.1119 C15H14N+ 1 208.1121 -0.63
209.0596 C14H9O2+ 1 209.0597 -0.71
209.0857 C4H17O9+ 1 209.0867 -4.99
209.0967 C15H13O+ 1 209.0961 3.12
210.0677 C14H10O2+ 1 210.0675 0.75
210.0912 C14H12NO+ 1 210.0913 -0.44
210.1276 C15H16N+ 1 210.1277 -0.7
211.0629 C13H9NO2+ 1 211.0628 0.61
211.0753 C14H11O2+ 1 211.0754 -0.2
212.0708 C13H10NO2+ 1 212.0706 1.11
212.1071 C14H14NO+ 1 212.107 0.56
213.0547 C13H9O3+ 1 213.0546 0.48
213.079 C13H11NO2+ 1 213.0784 2.75
213.0914 C14H13O2+ 1 213.091 2.02
214.0863 C13H12NO2+ 1 214.0863 0.23
215.0702 C13H11O3+ 1 215.0703 -0.1
216.1016 C13H14NO2+ 1 216.1019 -1.61
219.0804 C16H11O+ 1 219.0804 -0.41
220.0889 C16H12O+ 1 220.0883 3.06
221.0594 C15H9O2+ 1 221.0597 -1.47
221.084 C15H11NO+ 1 221.0835 2.16
222.0678 C15H10O2+ 1 222.0675 1.21
222.0915 C15H12NO+ 1 222.0913 0.84
223.0754 C15H11O2+ 1 223.0754 -0.03
223.1116 C16H15O+ 1 223.1117 -0.54
224.0713 C14H10NO2+ 1 224.0706 2.98
224.1076 C15H14NO+ 1 224.107 2.6
225.0546 C14H9O3+ 1 225.0546 -0.13
225.0785 C14H11NO2+ 1 225.0784 0.39
225.091 C15H13O2+ 1 225.091 -0.03
225.1152 C15H15NO+ 1 225.1148 1.91
226.0861 C14H12NO2+ 1 226.0863 -0.7
227.0575 C13H9NO3+ 1 227.0577 -0.66
227.0702 C14H11O3+ 1 227.0703 -0.2
227.0945 C14H13NO2+ 1 227.0941 1.86
228.0665 C13H10NO3+ 1 228.0655 4.29
228.1026 C14H14NO2+ 1 228.1019 3.05
229.0867 C14H13O3+ 1 229.0859 3.26
229.1097 C14H15NO2+ 1 229.1097 0.04
235.0758 C16H11O2+ 1 235.0754 2.04
236.0838 C16H12O2+ 1 236.0832 2.81
236.1069 C16H14NO+ 1 236.107 -0.38
237.0787 C15H11NO2+ 1 237.0784 1.21
237.0912 C16H13O2+ 1 237.091 1
238.0625 C15H10O3+ 1 238.0624 0.33
238.0862 C15H12NO2+ 1 238.0863 -0.27
238.1226 C16H16NO+ 1 238.1226 -0.3
239.0707 C15H11O3+ 1 239.0703 1.68
239.0952 C15H13NO2+ 1 239.0941 4.53
239.1063 C16H15O2+ 1 239.1067 -1.36
240.1016 C15H14NO2+ 1 240.1019 -1.08
241.0738 C14H11NO3+ 1 241.0733 1.69
241.086 C15H13O3+ 1 241.0859 0.16
242.0811 C14H12NO3+ 1 242.0812 -0.2
242.1175 C15H16NO2+ 1 242.1176 -0.11
249.0917 C17H13O2+ 1 249.091 2.87
250.0862 C16H12NO2+ 1 250.0863 -0.29
251.0941 C16H13NO2+ 1 251.0941 0.26
252.102 C16H14NO2+ 1 252.1019 0.39
253.086 C16H13O3+ 1 253.0859 0.3
253.1105 C16H15NO2+ 1 253.1097 3.05
254.0811 C15H12NO3+ 1 254.0812 -0.22
254.1177 C16H16NO2+ 1 254.1176 0.59
255.0894 C15H13NO3+ 1 255.089 1.64
256.0971 C15H14NO3+ 1 256.0968 0.93
256.1333 C16H18NO2+ 1 256.1332 0.42
264.1019 C17H14NO2+ 1 264.1019 0.12
266.1173 C17H16NO2+ 1 266.1176 -1.01
267.1261 C17H17NO2+ 1 267.1254 2.72
268.0966 C16H14NO3+ 1 268.0968 -0.95
270.1123 C16H16NO3+ 1 270.1125 -0.59
282.1122 C17H16NO3+ 1 282.1125 -0.79
284.1279 C17H18NO3+ 1 284.1281 -0.88
294.1125 C18H16NO3+ 1 294.1125 -0.04
298.144 C18H20NO3+ 1 298.1438 0.71
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
55.0177 3581 17
59.049 7070.1 35
67.0542 2845 14
69.0697 3759.9 18
70.0651 6853.9 34
79.0542 6683.3 33
83.0855 3484.3 17
85.0648 4291 21
91.0541 13524.6 67
93.0698 18291.5 90
94.0652 2837.8 14
95.0489 2587.8 12
96.0807 4592.8 22
97.0285 2273.9 11
97.0647 2332 11
100.0758 1970.8 9
103.0541 8409.3 41
105.0695 2761.8 13
107.0855 17560.3 87
108.0568 2726.9 13
109.0647 14316.9 71
110.06 8916.7 44
111.0679 3478.8 17
111.0804 3022.5 15
115.0542 13251.3 65
117.0696 2002.5 9
118.0648 4700.2 23
119.0491 5336.8 26
120.0808 5917.2 29
121.0649 4377.2 21
123.0803 7184.9 35
125.0594 3264.5 16
126.0913 10680.7 53
129.0697 5105.5 25
131.049 9929.4 49
135.0439 9303.8 46
135.0678 1990.4 9
138.0909 1750.4 8
139.0539 3292.5 16
141.0697 7583.6 37
142.065 6508 32
143.0489 8450.9 41
145.0644 2817.8 14
146.0597 1957.9 9
147.0441 2280.6 11
148.0758 4960.4 24
149.0596 16650.2 82
150.0912 130604.9 648
152.0619 5294.6 26
153.0697 13859.9 68
155.0857 5264.9 26
156.0807 1629.6 8
157.0647 5544.6 27
159.0439 16714.1 83
160.0524 2400.3 11
161.0598 6126.3 30
165.0697 30689.5 152
166.0771 10439.6 51
167.0494 3573.9 17
167.073 4140.5 20
167.0853 9725.9 48
168.0808 10290.4 51
169.0649 4768.3 23
170.06 8743.8 43
170.0964 3154.9 15
171.0804 12032.4 59
171.1042 3221.9 16
172.0518 7673.6 38
173.0597 12519.9 62
174.0549 8671.2 43
175.0627 4675.7 23
176.0705 33758.9 167
178.0776 8166.9 40
179.0854 20849.8 103
180.0571 3568.6 17
180.0806 11314.7 56
180.0926 2791.6 13
181.0647 16628.5 82
181.0878 1787.6 8
181.1008 4926.2 24
182.0726 13591.9 67
182.0963 12754 63
183.0801 8802.9 43
185.0597 16001.5 79
186.0679 5066.3 25
187.0625 3857.9 19
187.0754 6852.8 34
189.0786 2681.7 13
190.0776 5910.4 29
191.0853 22959.7 114
192.0805 4079.6 20
192.0938 6419 31
193.0646 11970.3 59
193.0885 6863.2 34
193.101 4225.8 20
194.0731 4334.7 21
194.097 3899.3 19
195.0804 26718.3 132
196.0759 6161.1 30
196.0883 3503.1 17
196.112 4533.6 22
197.0597 10727.5 53
197.0841 2655.7 13
197.0958 9733.5 48
198.055 3563.5 17
198.0673 5598.6 27
198.0913 8030.5 39
199.0387 3270.8 16
199.0628 18701 92
199.0753 11617.7 57
200.047 5241.4 26
200.0706 12118.5 60
200.1071 3486.6 17
202.0866 4652 23
206.0959 3751.2 18
207.0805 11925.9 59
207.1036 3754.2 18
208.0761 5166.7 25
208.0884 15628.1 77
208.1119 35357.7 175
209.0596 18148.2 90
209.0857 2443.9 12
209.0967 4657.1 23
210.0677 17064.2 84
210.0912 16572.2 82
210.1276 2966.2 14
211.0629 12813.4 63
211.0753 16142.2 80
212.0708 21804.6 108
212.1071 8110.6 40
213.0547 3626.8 18
213.079 8610.6 42
213.0914 4050.7 20
214.0863 31901 158
215.0702 7262.4 36
216.1016 7350.3 36
219.0804 7036.2 34
220.0889 2634.2 13
221.0594 2528.1 12
221.084 3364.9 16
222.0678 7994.8 39
222.0915 7125.1 35
223.0754 38031.8 188
223.1116 12239.8 60
224.0713 16072.7 79
224.1076 11778.6 58
225.0546 11787 58
225.0785 12435.4 61
225.091 8744.1 43
225.1152 6584 32
226.0861 114110.1 567
227.0575 26715.1 132
227.0702 3000.9 14
227.0945 58386.6 290
228.0665 9648 47
228.1026 22456.2 111
229.0867 2825.4 14
229.1097 40445.4 200
235.0758 3395.6 16
236.0838 4863.5 24
236.1069 25031.9 124
237.0787 4625.4 22
237.0912 8693.7 43
238.0625 8988.5 44
238.0862 48192.9 239
238.1226 15214.7 75
239.0707 7660.8 38
239.0952 10106.8 50
239.1063 1810.9 8
240.1016 201050.8 999
241.0738 1983.6 9
241.086 3767.7 18
242.0811 29124 144
242.1175 6501.1 32
249.0917 2807.7 13
250.0862 17928.2 89
251.0941 26884.1 133
252.102 45105 224
253.086 8225.5 40
253.1105 19367.2 96
254.0811 11378.3 56
254.1177 31049.6 154
255.0894 9895.7 49
256.0971 8219.1 40
256.1333 2930 14
264.1019 12448.6 61
266.1173 106233.9 527
267.1261 41981.7 208
268.0966 55063.3 273
270.1123 10909.8 54
282.1122 32291.5 160
284.1279 17588.4 87
294.1125 2582.3 12
298.144 9454.8 46
//
