ACCESSION: MSBNK-NaToxAq-NA003543
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0uxr-0940000000-790a890f39b08b1c7b88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0699 C5H9+ 1 69.0699 0.87
77.0385 C6H5+ 1 77.0386 -1.17
79.0542 C6H7+ 1 79.0542 0.23
91.0542 C7H7+ 1 91.0542 0.13
93.0698 C7H9+ 1 93.0699 -0.49
95.0496 C6H7O+ 1 95.0491 4.34
96.0805 C6H10N+ 1 96.0808 -2.91
103.0542 C8H7+ 1 103.0542 0.12
107.0729 C7H9N+ 1 107.073 -0.05
110.0602 C6H8NO+ 1 110.06 1.03
115.0543 C9H7+ 1 115.0542 0.64
116.0624 C9H8+ 1 116.0621 3.41
117.0699 C9H9+ 1 117.0699 0.32
118.0652 C8H8N+ 1 118.0651 1
119.049 C8H7O+ 1 119.0491 -0.94
122.0599 C7H8NO+ 1 122.06 -1.3
128.0622 C10H8+ 1 128.0621 1.5
129.0699 C10H9+ 1 129.0699 0.54
135.0443 C8H7O2+ 1 135.0441 1.46
135.0676 C8H9NO+ 1 135.0679 -1.86
139.0543 C11H7+ 1 139.0542 0.4
140.0624 C11H8+ 1 140.0621 2.68
141.0699 C11H9+ 1 141.0699 0.05
142.0652 C10H8N+ 1 142.0651 0.71
143.0491 C10H7O+ 1 143.0491 -0.11
145.0652 C10H9O+ 1 145.0648 2.71
147.0443 C9H7O2+ 1 147.0441 1.99
150.0915 C9H12NO+ 1 150.0913 0.87
151.0545 C12H7+ 1 151.0542 2.08
152.0621 C12H8+ 1 152.0621 0.56
153.0571 C11H7N+ 1 153.0573 -1.63
153.0701 C12H9+ 1 153.0699 1.14
154.0653 C11H8N+ 1 154.0651 1.34
154.0774 C12H10+ 1 154.0777 -1.64
155.0496 C11H7O+ 1 155.0491 2.94
155.0733 C11H9N+ 1 155.073 2.02
155.0859 C12H11+ 1 155.0855 2.39
156.0813 C11H10N+ 1 156.0808 3.47
159.044 C10H7O2+ 1 159.0441 -0.27
161.0598 C10H9O2+ 1 161.0597 0.58
164.0622 C13H8+ 1 164.0621 0.99
165.07 C13H9+ 1 165.0699 0.7
166.0654 C12H8N+ 1 166.0651 1.45
166.0777 C13H10+ 1 166.0777 0.14
167.0494 C12H7O+ 1 167.0491 1.83
167.0731 C12H9N+ 1 167.073 0.97
167.0855 C13H11+ 1 167.0855 -0.32
168.0571 C12H8O+ 1 168.057 0.64
168.0809 C12H10N+ 1 168.0808 0.6
169.0648 C12H9O+ 1 169.0648 0
169.0883 C12H11N+ 1 169.0886 -1.57
170.0605 C11H8NO+ 1 170.06 2.52
170.0967 C12H12N+ 1 170.0964 1.39
171.0448 C11H7O2+ 1 171.0441 4.59
171.1038 C12H13N+ 1 171.1043 -2.72
172.0519 C11H8O2+ 1 172.0519 0.39
172.1123 C12H14N+ 1 172.1121 1.2
173.0476 C10H7NO2+ 1 173.0471 2.79
173.0605 C11H9O2+ 1 173.0597 4.53
174.055 C10H8NO2+ 1 174.055 0.05
176.062 C14H8+ 1 176.0621 -0.34
176.0708 C10H10NO2+ 1 176.0706 1
178.0778 C14H10+ 1 178.0777 0.68
179.0856 C14H11+ 1 179.0855 0.42
180.0573 C13H8O+ 1 180.057 2.07
180.081 C13H10N+ 1 180.0808 1.19
181.0648 C13H9O+ 1 181.0648 0.29
181.0888 C13H11N+ 1 181.0886 1.18
182.06 C12H8NO+ 1 182.06 -0.45
182.0729 C13H10O+ 1 182.0726 1.79
182.0966 C13H12N+ 1 182.0964 1.09
183.0683 C12H9NO+ 1 183.0679 2.38
183.0799 C13H11O+ 1 183.0804 -2.8
184.0757 C12H10NO+ 1 184.0757 0.04
185.0601 C12H9O2+ 1 185.0597 1.97
186.0554 C11H8NO2+ 1 186.055 2.62
189.07 C15H9+ 1 189.0699 0.76
190.0781 C15H10+ 1 190.0777 1.95
191.0858 C15H11+ 1 191.0855 1.46
192.0811 C14H10N+ 1 192.0808 1.46
193.0648 C14H9O+ 1 193.0648 0.06
193.0892 C14H11N+ 1 193.0886 3.27
194.0734 C14H10O+ 1 194.0726 3.9
194.0964 C14H12N+ 1 194.0964 0.1
195.0805 C14H11O+ 1 195.0804 0.44
196.076 C13H10NO+ 1 196.0757 1.69
196.1122 C14H14N+ 1 196.1121 0.55
197.06 C13H9O2+ 1 197.0597 1.32
197.0836 C13H11NO+ 1 197.0835 0.36
198.055 C12H8NO2+ 1 198.055 0.47
198.0676 C13H10O2+ 1 198.0675 0.46
198.0916 C13H12NO+ 1 198.0913 1.51
199.0386 C12H7O3+ 1 199.039 -1.65
199.0625 C12H9NO2+ 1 199.0628 -1.61
200.0708 C12H10NO2+ 1 200.0706 0.99
200.1068 C13H14NO+ 1 200.107 -0.96
206.0963 C15H12N+ 1 206.0964 -0.44
207.0807 C15H11O+ 1 207.0804 1.28
207.1039 C15H13N+ 1 207.1043 -1.62
208.1121 C15H14N+ 1 208.1121 0.07
209.0598 C14H9O2+ 1 209.0597 0.27
209.0841 C14H11NO+ 1 209.0835 2.58
210.0678 C14H10O2+ 1 210.0675 1.14
210.0912 C14H12NO+ 1 210.0913 -0.85
211.0626 C13H9NO2+ 1 211.0628 -0.96
211.0749 C14H11O2+ 1 211.0754 -2.13
211.0989 C14H13NO+ 1 211.0992 -1.07
212.0704 C13H10NO2+ 1 212.0706 -0.89
212.1065 C14H14NO+ 1 212.107 -2.16
213.0786 C13H11NO2+ 1 213.0784 0.61
214.0863 C13H12NO2+ 1 214.0863 0.39
220.0764 C15H10NO+ 1 220.0757 3.14
222.0912 C15H12NO+ 1 222.0913 -0.75
223.0758 C15H11O2+ 1 223.0754 2.21
223.0987 C15H13NO+ 1 223.0992 -2.26
224.0704 C14H10NO2+ 1 224.0706 -0.92
224.1067 C15H14NO+ 1 224.107 -1.3
225.055 C14H9O3+ 1 225.0546 1.88
225.0786 C14H11NO2+ 1 225.0784 0.91
226.0863 C14H12NO2+ 1 226.0863 0.29
227.058 C13H9NO3+ 1 227.0577 1.4
227.0933 C14H13NO2+ 1 227.0941 -3.61
228.1019 C14H14NO2+ 1 228.1019 -0.12
236.1067 C16H14NO+ 1 236.107 -1.08
237.0794 C15H11NO2+ 1 237.0784 3.98
238.0863 C15H12NO2+ 1 238.0863 0.3
238.1231 C16H16NO+ 1 238.1226 1.81
239.0944 C15H13NO2+ 1 239.0941 1.32
240.102 C15H14NO2+ 1 240.1019 0.3
250.0868 C16H12NO2+ 1 250.0863 2.25
251.0949 C16H13NO2+ 1 251.0941 3.15
252.1018 C16H14NO2+ 1 252.1019 -0.31
254.117 C16H16NO2+ 1 254.1176 -2.28
264.1021 C17H14NO2+ 1 264.1019 0.78
266.1176 C17H16NO2+ 1 266.1176 -0.02
268.097 C16H14NO3+ 1 268.0968 0.82
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
69.0699 1370.7 53
77.0385 2470.6 96
79.0542 3620.8 141
91.0542 7524.6 293
93.0698 2694.6 105
95.0496 1134.9 44
96.0805 1010.2 39
103.0542 6360.9 248
107.0729 3652.2 142
110.0602 2853.2 111
115.0543 12775.1 498
116.0624 1487.5 58
117.0699 1337.9 52
118.0652 1795.2 70
119.049 1491.8 58
122.0599 1523.4 59
128.0622 5548.2 216
129.0699 3254.7 127
135.0443 2077.7 81
135.0676 1728.7 67
139.0543 5505.3 214
140.0624 1820.4 71
141.0699 7359 287
142.0652 2345.3 91
143.0491 1491.7 58
145.0652 1201.7 46
147.0443 1056.7 41
150.0915 15799.4 616
151.0545 1374.4 53
152.0621 16271.4 635
153.0571 1421 55
153.0701 15515.1 605
154.0653 6750.4 263
154.0774 1342.7 52
155.0496 1807.1 70
155.0733 1531.8 59
155.0859 2377.6 92
156.0813 2238.2 87
159.044 2086.4 81
161.0598 1038.7 40
164.0622 1795 70
165.07 25594.4 999
166.0654 2002.1 78
166.0777 4792.6 187
167.0494 2820.6 110
167.0731 8700.5 339
167.0855 3513.4 137
168.0571 3738 145
168.0809 9162.9 357
169.0648 1958.6 76
169.0883 2362.3 92
170.0605 1691.1 66
170.0967 4852 189
171.0448 2885.2 112
171.1038 1314.3 51
172.0519 2714.5 105
172.1123 1183.4 46
173.0476 2325.3 90
173.0605 1183.7 46
174.055 2772 108
176.062 1413 55
176.0708 2622.3 102
178.0778 8542.4 333
179.0856 6469.9 252
180.0573 2250 87
180.081 7761.2 302
181.0648 6707.1 261
181.0888 4460.2 174
182.06 3278.3 127
182.0729 3102.8 121
182.0966 8766.3 342
183.0683 1974.6 77
183.0799 1408.9 54
184.0757 2282.5 89
185.0601 3674.9 143
186.0554 1347.7 52
189.07 4193.7 163
190.0781 2803.8 109
191.0858 3529.2 137
192.0811 4908 191
193.0648 2598.7 101
193.0892 4304.6 168
194.0734 1362.2 53
194.0964 5752 224
195.0805 4323.6 168
196.076 5952.9 232
196.1122 3941.2 153
197.06 3944 153
197.0836 1539.5 60
198.055 7071.8 276
198.0676 2128.2 83
198.0916 3655.8 142
199.0386 1239.3 48
199.0625 4497.6 175
200.0708 3275.6 127
200.1068 1937.9 75
206.0963 3124.9 121
207.0807 1677 65
207.1039 2054.7 80
208.1121 7842.8 306
209.0598 3764.3 146
209.0841 1249.7 48
210.0678 1470.5 57
210.0912 7032.9 274
211.0626 7828.7 305
211.0749 1770 69
211.0989 1647.2 64
212.0704 6181.2 241
212.1065 2376.7 92
213.0786 2768.5 108
214.0863 5563.1 217
220.0764 1900.9 74
222.0912 4162.9 162
223.0758 2080.3 81
223.0987 2044.7 79
224.0704 8720.7 340
224.1067 3025.4 118
225.055 1451.9 56
225.0786 5565.6 217
226.0863 15384.3 600
227.058 3640.9 142
227.0933 1556.4 60
228.1019 3888.7 151
236.1067 2844.2 111
237.0794 1217.3 47
238.0863 9058.5 353
238.1231 2383.7 93
239.0944 4815.9 187
240.102 16057.9 626
250.0868 4126.1 161
251.0949 3132.6 122
252.1018 4488.3 175
254.117 2293.9 89
264.1021 1916.5 74
266.1176 4768.9 186
268.097 1590.3 62
//
