ACCESSION: MSBNK-NaToxAq-NA003539
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 7.154 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 546.2694
MS$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$SPLASH: splash10-0gdl-0890000000-ff5ba039f688aacd190f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.53
59.049 C3H7O+ 1 59.0491 -1.89
67.0541 C5H7+ 1 67.0542 -2.17
69.0699 C5H9+ 1 69.0699 0.87
70.0651 C4H8N+ 1 70.0651 -0.85
77.0386 C6H5+ 1 77.0386 0.31
79.0543 C6H7+ 1 79.0542 0.71
81.0697 C6H9+ 1 81.0699 -2.13
91.0542 C7H7+ 1 91.0542 -0.46
93.0699 C7H9+ 1 93.0699 -0.24
94.0652 C6H8N+ 1 94.0651 1
95.0491 C6H7O+ 1 95.0491 -0.24
96.0807 C6H10N+ 1 96.0808 -0.85
97.0648 C6H9O+ 1 97.0648 0.02
103.0542 C8H7+ 1 103.0542 -0.4
105.0698 C8H9+ 1 105.0699 -0.38
107.0731 C7H9N+ 1 107.073 1.44
107.0854 C8H11+ 1 107.0855 -0.93
108.0569 C7H8O+ 1 108.057 -0.83
108.0811 C7H10N+ 1 108.0808 2.57
109.0648 C7H9O+ 1 109.0648 -0.26
110.06 C6H8NO+ 1 110.06 -0.57
111.0677 C6H9NO+ 1 111.0679 -1.17
111.0805 C7H11O+ 1 111.0804 0.45
115.0542 C9H7+ 1 115.0542 -0.62
117.0699 C9H9+ 1 117.0699 0.39
118.0651 C8H8N+ 1 118.0651 -0.36
119.0491 C8H7O+ 1 119.0491 -0.3
120.0807 C8H10N+ 1 120.0808 -0.59
121.0647 C8H9O+ 1 121.0648 -1.15
122.0604 C7H8NO+ 1 122.06 2.7
123.0803 C8H11O+ 1 123.0804 -1.24
126.0915 C7H12NO+ 1 126.0913 1.19
128.062 C10H8+ 1 128.0621 -0.77
129.0698 C10H9+ 1 129.0699 -0.64
131.049 C9H7O+ 1 131.0491 -1.02
135.044 C8H7O2+ 1 135.0441 -0.12
135.0679 C8H9NO+ 1 135.0679 0.06
139.0543 C11H7+ 1 139.0542 0.29
141.0698 C11H9+ 1 141.0699 -0.49
142.065 C10H8N+ 1 142.0651 -1.12
143.0491 C10H7O+ 1 143.0491 -0.11
143.0852 C11H11+ 1 143.0855 -2.2
144.0568 C10H8O+ 1 144.057 -1.18
144.0806 C10H10N+ 1 144.0808 -0.9
145.0648 C10H9O+ 1 145.0648 0.19
146.0604 C9H8NO+ 1 146.06 2.29
147.0439 C9H7O2+ 1 147.0441 -1.12
148.0513 C9H8O2+ 1 148.0519 -3.59
148.0757 C9H10NO+ 1 148.0757 -0.03
149.0597 C9H9O2+ 1 149.0597 -0.2
150.0913 C9H12NO+ 1 150.0913 -0.35
152.062 C12H8+ 1 152.0621 -0.45
153.0698 C12H9+ 1 153.0699 -0.75
154.0653 C11H8N+ 1 154.0651 1.34
154.077 C12H10+ 1 154.0777 -4.81
155.049 C11H7O+ 1 155.0491 -1.19
155.0733 C11H9N+ 1 155.073 2.41
155.0853 C12H11+ 1 155.0855 -1.54
156.0568 C11H8O+ 1 156.057 -0.8
156.0805 C11H10N+ 1 156.0808 -1.52
157.0645 C11H9O+ 1 157.0648 -1.58
159.044 C10H7O2+ 1 159.0441 -0.56
161.0596 C10H9O2+ 1 161.0597 -0.94
165.0698 C13H9+ 1 165.0699 -0.5
166.0651 C12H8N+ 1 166.0651 -0.39
166.0773 C13H10+ 1 166.0777 -2.71
167.049 C12H7O+ 1 167.0491 -0.64
167.0728 C12H9N+ 1 167.073 -1.13
167.0854 C13H11+ 1 167.0855 -0.87
168.057 C12H8O+ 1 168.057 0.18
168.0806 C12H10N+ 1 168.0808 -1.22
169.052 C11H7NO+ 1 169.0522 -1.52
169.0647 C12H9O+ 1 169.0648 -0.45
169.0881 C12H11N+ 1 169.0886 -3.01
169.1006 C13H13+ 1 169.1012 -3.3
170.0597 C11H8NO+ 1 170.06 -1.96
170.0962 C12H12N+ 1 170.0964 -1.12
171.0438 C11H7O2+ 1 171.0441 -1.38
171.0805 C12H11O+ 1 171.0804 0.17
171.1042 C12H13N+ 1 171.1043 -0.4
172.0518 C11H8O2+ 1 172.0519 -0.4
172.075 C11H10NO+ 1 172.0757 -4.16
172.1119 C12H14N+ 1 172.1121 -0.75
173.0471 C10H7NO2+ 1 173.0471 -0.39
173.0596 C11H9O2+ 1 173.0597 -0.76
174.0548 C10H8NO2+ 1 174.055 -0.91
175.0627 C10H9NO2+ 1 175.0628 -0.56
176.0706 C10H10NO2+ 1 176.0706 -0.3
178.0775 C14H10+ 1 178.0777 -1.12
179.0855 C14H11+ 1 179.0855 -0.35
180.0569 C13H8O+ 1 180.057 -0.38
180.0807 C13H10N+ 1 180.0808 -0.33
180.093 C14H12+ 1 180.0934 -1.96
181.0647 C13H9O+ 1 181.0648 -0.3
181.0888 C13H11N+ 1 181.0886 0.85
181.1012 C14H13+ 1 181.1012 0.16
182.0598 C12H8NO+ 1 182.06 -1.21
182.0726 C13H10O+ 1 182.0726 -0.13
182.0964 C13H12N+ 1 182.0964 -0.25
183.068 C12H9NO+ 1 183.0679 0.54
183.0804 C13H11O+ 1 183.0804 -0.05
184.0525 C12H8O2+ 1 184.0519 3.31
184.0755 C12H10NO+ 1 184.0757 -0.95
185.0597 C12H9O2+ 1 185.0597 -0.26
186.055 C11H8NO2+ 1 186.055 0
186.0672 C12H10O2+ 1 186.0675 -1.66
187.0628 C11H9NO2+ 1 187.0628 -0.01
187.0752 C12H11O2+ 1 187.0754 -1
189.07 C15H9+ 1 189.0699 0.68
190.0777 C15H10+ 1 190.0777 -0.05
191.0855 C15H11+ 1 191.0855 -0.38
192.0806 C14H10N+ 1 192.0808 -1.16
192.0938 C15H12+ 1 192.0934 2.56
193.0647 C14H9O+ 1 193.0648 -0.34
193.0888 C14H11N+ 1 193.0886 1.13
194.0728 C14H10O+ 1 194.0726 0.92
194.0967 C14H12N+ 1 194.0964 1.51
195.0686 C13H9NO+ 1 195.0679 3.97
195.0803 C14H11O+ 1 195.0804 -0.74
195.1052 C14H13N+ 1 195.1043 4.86
196.0517 C13H8O2+ 1 196.0519 -1.16
196.0758 C13H10NO+ 1 196.0757 0.68
196.0888 C14H12O+ 1 196.0883 2.69
196.1121 C14H14N+ 1 196.1121 0.24
197.0596 C13H9O2+ 1 197.0597 -0.46
197.0839 C13H11NO+ 1 197.0835 1.91
197.0958 C14H13O+ 1 197.0961 -1.51
198.0547 C12H8NO2+ 1 198.055 -1.07
198.0678 C13H10O2+ 1 198.0675 1.3
198.0913 C13H12NO+ 1 198.0913 -0.27
199.0387 C12H7O3+ 1 199.039 -1.35
199.0626 C12H9NO2+ 1 199.0628 -0.69
199.075 C13H11O2+ 1 199.0754 -1.62
200.0468 C12H8O3+ 1 200.0468 0.03
200.0711 C12H10NO2+ 1 200.0706 2.59
200.1064 C13H14NO+ 1 200.107 -2.87
202.0861 C12H12NO2+ 1 202.0863 -1
206.0961 C15H12N+ 1 206.0964 -1.62
207.0803 C15H11O+ 1 207.0804 -0.71
207.1047 C15H13N+ 1 207.1043 2.21
208.0757 C14H10NO+ 1 208.0757 -0.19
208.0884 C15H12O+ 1 208.0883 0.46
208.1119 C15H14N+ 1 208.1121 -0.96
209.0595 C14H9O2+ 1 209.0597 -1.19
209.097 C15H13O+ 1 209.0961 4.54
210.0677 C14H10O2+ 1 210.0675 0.85
210.0911 C14H12NO+ 1 210.0913 -1.29
211.0628 C13H9NO2+ 1 211.0628 -0.09
211.0754 C14H11O2+ 1 211.0754 0.26
212.0707 C13H10NO2+ 1 212.0706 0.33
212.1069 C14H14NO+ 1 212.107 -0.57
213.0545 C13H9O3+ 1 213.0546 -0.51
213.0791 C13H11NO2+ 1 213.0784 3.12
214.0862 C13H12NO2+ 1 214.0863 -0.11
215.0702 C13H11O3+ 1 215.0703 -0.16
216.1014 C13H14NO2+ 1 216.1019 -2.53
219.0802 C16H11O+ 1 219.0804 -0.97
220.0755 C15H10NO+ 1 220.0757 -0.82
221.0594 C15H9O2+ 1 221.0597 -1.41
221.0837 C15H11NO+ 1 221.0835 0.7
222.0676 C15H10O2+ 1 222.0675 0.37
222.0914 C15H12NO+ 1 222.0913 0.21
223.0625 C14H9NO2+ 1 223.0628 -1.33
223.0752 C15H11O2+ 1 223.0754 -0.52
223.0997 C15H13NO+ 1 223.0992 2.19
223.1117 C16H15O+ 1 223.1117 -0.01
224.0709 C14H10NO2+ 1 224.0706 1.19
224.1072 C15H14NO+ 1 224.107 1.02
225.0544 C14H9O3+ 1 225.0546 -0.96
225.0785 C14H11NO2+ 1 225.0784 0.23
225.0913 C15H13O2+ 1 225.091 1.1
226.0861 C14H12NO2+ 1 226.0863 -0.58
227.0574 C13H9NO3+ 1 227.0577 -1.22
227.0846 C18H11+ 1 227.0855 -3.98
227.0952 C14H13NO2+ 1 227.0941 4.79
228.0661 C13H10NO3+ 1 228.0655 2.66
228.1022 C14H14NO2+ 1 228.1019 1.09
229.1098 C14H15NO2+ 1 229.1097 0.41
235.0749 C16H11O2+ 1 235.0754 -1.84
236.0711 C15H10NO2+ 1 236.0706 2.19
236.1069 C16H14NO+ 1 236.107 -0.31
237.0782 C15H11NO2+ 1 237.0784 -1.04
237.0913 C16H13O2+ 1 237.091 1.13
238.0625 C15H10O3+ 1 238.0624 0.14
238.0862 C15H12NO2+ 1 238.0863 -0.34
238.1225 C16H16NO+ 1 238.1226 -0.76
239.0707 C15H11O3+ 1 239.0703 1.99
239.0949 C15H13NO2+ 1 239.0941 3.56
240.1016 C15H14NO2+ 1 240.1019 -1.16
242.081 C14H12NO3+ 1 242.0812 -0.55
242.1181 C15H16NO2+ 1 242.1176 2.06
250.0861 C16H12NO2+ 1 250.0863 -0.74
251.0943 C16H13NO2+ 1 251.0941 0.78
252.102 C16H14NO2+ 1 252.1019 0.36
253.0732 C15H11NO3+ 1 253.0733 -0.75
254.0813 C15H12NO3+ 1 254.0812 0.45
254.1175 C16H16NO2+ 1 254.1176 -0.18
256.0969 C15H14NO3+ 1 256.0968 0.34
256.1336 C16H18NO2+ 1 256.1332 1.37
264.1015 C17H14NO2+ 1 264.1019 -1.64
266.1172 C17H16NO2+ 1 266.1176 -1.28
268.0965 C16H14NO3+ 1 268.0968 -1.34
270.112 C16H16NO3+ 1 270.1125 -1.66
282.1121 C17H16NO3+ 1 282.1125 -1.29
284.1277 C17H18NO3+ 1 284.1281 -1.47
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
55.0178 2220.5 14
59.049 5679 36
67.0541 2718.7 17
69.0699 4889.6 31
70.0651 4850.9 31
77.0386 2931.3 18
79.0543 4564.6 29
81.0697 2646.3 16
91.0542 21567.1 138
93.0699 18165.4 116
94.0652 3740.7 24
95.0491 3598.5 23
96.0807 3130.3 20
97.0648 2432 15
103.0542 15256.1 97
105.0698 2620.1 16
107.0731 4108.1 26
107.0854 13563.7 87
108.0569 3208.1 20
108.0811 2522.1 16
109.0648 9655 61
110.06 11254.4 72
111.0677 3343 21
111.0805 2722.2 17
115.0542 25579.4 164
117.0699 4561.8 29
118.0651 7121.6 45
119.0491 8082.3 51
120.0807 6349.2 40
121.0647 4570.7 29
122.0604 2522.5 16
123.0803 2676.9 17
126.0915 3956.6 25
128.062 6069.5 38
129.0698 9774 62
131.049 10656.1 68
135.044 9539.7 61
135.0679 4072.4 26
139.0543 6834.2 43
141.0698 11889.6 76
142.065 8357.6 53
143.0491 6793.9 43
143.0852 1604.6 10
144.0568 2066 13
144.0806 1917.5 12
145.0648 3424.1 21
146.0604 3315.8 21
147.0439 2553.6 16
148.0513 2311.2 14
148.0757 5310.9 34
149.0597 13400.4 85
150.0913 115384.9 740
152.062 18301.7 117
153.0698 25586.7 164
154.0653 5260.1 33
154.077 4653.7 29
155.049 1769.6 11
155.0733 2185.9 14
155.0853 8265.6 53
156.0568 1703.8 10
156.0805 2551.3 16
157.0645 5834.1 37
159.044 13777.2 88
161.0596 3134.4 20
165.0698 54312.3 348
166.0651 3626.9 23
166.0773 14074.7 90
167.049 6734.3 43
167.0728 10219.5 65
167.0854 14195.3 91
168.057 4669.6 29
168.0806 13265.7 85
169.052 2797.6 17
169.0647 7768.6 49
169.0881 8136 52
169.1006 2191.7 14
170.0597 7818 50
170.0962 6593.4 42
171.0438 2904.6 18
171.0805 8435 54
171.1042 5407.3 34
172.0518 10571.8 67
172.075 1717.2 11
172.1119 3239 20
173.0471 3202.9 20
173.0596 9355.6 60
174.0548 10044.9 64
175.0627 2768.1 17
176.0706 24667.7 158
178.0775 15940.4 102
179.0855 27684.8 177
180.0569 6372.4 40
180.0807 16754.1 107
180.093 5436.9 34
181.0647 21591.5 138
181.0888 4487.6 28
181.1012 3699.6 23
182.0598 4482 28
182.0726 19884.4 127
182.0964 21239.6 136
183.068 3845.6 24
183.0804 11109 71
184.0525 2351.2 15
184.0755 4790.3 30
185.0597 20196.2 129
186.055 2454.8 15
186.0672 4087.6 26
187.0628 3376.9 21
187.0752 5914.2 37
189.07 5030.6 32
190.0777 9827.6 63
191.0855 21192.9 136
192.0806 5106.9 32
192.0938 6607.4 42
193.0647 14707.7 94
193.0888 12483.2 80
194.0728 6447.2 41
194.0967 8498.1 54
195.0686 1636 10
195.0803 27018.5 173
195.1052 2219 14
196.0517 3333.1 21
196.0758 10726.6 68
196.0888 4297.3 27
196.1121 7226.4 46
197.0596 15253.9 97
197.0839 5117.4 32
197.0958 6747.2 43
198.0547 10556.2 67
198.0678 6095.7 39
198.0913 12684.3 81
199.0387 8244.8 52
199.0626 23823.6 152
199.075 7335.7 47
200.0468 3042.3 19
200.0711 11345.8 72
200.1064 5719.3 36
202.0861 5358 34
206.0961 4599.3 29
207.0803 11959.1 76
207.1047 4339.3 27
208.0757 6946.6 44
208.0884 12423 79
208.1119 35671.5 228
209.0595 18590.6 119
209.097 2990 19
210.0677 16561.7 106
210.0911 24783.6 159
211.0628 18277.8 117
211.0754 15413.7 98
212.0707 24528.9 157
212.1069 7413.9 47
213.0545 3558.3 22
213.0791 8642.7 55
214.0862 35598 228
215.0702 4730.8 30
216.1014 5409 34
219.0802 4522.4 29
220.0755 3127.1 20
221.0594 4015.1 25
221.0837 4296.5 27
222.0676 6145.4 39
222.0914 10937.1 70
223.0625 2640.9 16
223.0752 26506.5 170
223.0997 6314.6 40
223.1117 5496.3 35
224.0709 19837.9 127
224.1072 15710.4 100
225.0544 11057.6 70
225.0785 17787.1 114
225.0913 4573.8 29
226.0861 102199.1 655
227.0574 30007 192
227.0846 6012.3 38
227.0952 24187.4 155
228.0661 6724.2 43
228.1022 23883.7 153
229.1098 21646.6 138
235.0749 3090.5 19
236.0711 3589.1 23
236.1069 18352.2 117
237.0782 6154.3 39
237.0913 5105.8 32
238.0625 8002.6 51
238.0862 40523.2 260
238.1225 17465.4 112
239.0707 5440.8 34
239.0949 16029.9 102
240.1016 155672.5 999
242.081 18338.5 117
242.1181 3332.4 21
250.0861 22233.6 142
251.0943 19854.3 127
252.102 37276.4 239
253.0732 3386.1 21
254.0813 9492.4 60
254.1175 22364.4 143
256.0969 5255.8 33
256.1336 2926.1 18
264.1015 11579.4 74
266.1172 65037.7 417
268.0965 36846.7 236
270.112 5501.1 35
282.1121 21305.5 136
284.1277 8335.9 53
//
