ACCESSION: MSBNK-NaToxAq-NA003542
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-0uxr-0950000000-9421402c7cb6ea62278a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0493 C4H6N+ 1 68.0495 -3
69.0699 C5H9+ 1 69.0699 0.76
70.065 C4H8N+ 1 70.0651 -1.94
77.0386 C6H5+ 1 77.0386 0.61
79.0542 C6H7+ 1 79.0542 0.23
91.0542 C7H7+ 1 91.0542 0.13
93.07 C7H9+ 1 93.0699 0.91
94.0653 C6H8N+ 1 94.0651 1.41
95.0491 C6H7O+ 1 95.0491 0
103.0543 C8H7+ 1 103.0542 0.78
107.073 C7H9N+ 1 107.073 0.16
107.0855 C8H11+ 1 107.0855 -0.08
109.0649 C7H9O+ 1 109.0648 0.79
110.06 C6H8NO+ 1 110.06 -0.71
115.0543 C9H7+ 1 115.0542 0.31
117.0573 C8H7N+ 1 117.0573 0.15
118.0651 C8H8N+ 1 118.0651 -0.55
119.0494 C8H7O+ 1 119.0491 2.01
120.0807 C8H10N+ 1 120.0808 -0.4
121.0651 C8H9O+ 1 121.0648 2.75
122.0599 C7H8NO+ 1 122.06 -1.23
128.0621 C10H8+ 1 128.0621 0.42
129.0699 C10H9+ 1 129.0699 0.07
131.049 C9H7O+ 1 131.0491 -1.25
135.0442 C8H7O2+ 1 135.0441 1.01
135.0679 C8H9NO+ 1 135.0679 0.06
139.0544 C11H7+ 1 139.0542 0.94
140.0617 C11H8+ 1 140.0621 -2.44
141.0574 C10H7N+ 1 141.0573 0.51
141.0699 C11H9+ 1 141.0699 -0.16
142.0651 C10H8N+ 1 142.0651 0.07
143.0491 C10H7O+ 1 143.0491 -0.54
143.0727 C10H9N+ 1 143.073 -1.97
146.0602 C9H8NO+ 1 146.06 1.35
147.0444 C9H7O2+ 1 147.0441 2.2
149.0596 C9H9O2+ 1 149.0597 -0.41
150.0913 C9H12NO+ 1 150.0913 0.06
152.062 C12H8+ 1 152.0621 -0.15
153.0574 C11H7N+ 1 153.0573 0.76
153.0698 C12H9+ 1 153.0699 -0.35
154.0651 C11H8N+ 1 154.0651 0.16
154.0775 C12H10+ 1 154.0777 -1.15
155.0491 C11H7O+ 1 155.0491 -0.31
155.073 C11H9N+ 1 155.073 0.64
155.0855 C12H11+ 1 155.0855 -0.46
156.0809 C11H10N+ 1 156.0808 0.63
157.0643 C11H9O+ 1 157.0648 -2.94
159.0442 C10H7O2+ 1 159.0441 0.69
160.0511 C10H8O2+ 1 160.0519 -4.85
164.0621 C13H8+ 1 164.0621 0.34
165.0699 C13H9+ 1 165.0699 0.24
166.0656 C12H8N+ 1 166.0651 2.64
166.0774 C13H10+ 1 166.0777 -2.06
167.0492 C12H7O+ 1 167.0491 0.1
167.0731 C12H9N+ 1 167.073 1.16
167.0852 C13H11+ 1 167.0855 -2.24
168.0568 C12H8O+ 1 168.057 -1.18
168.0807 C12H10N+ 1 168.0808 -0.58
169.0516 C11H7NO+ 1 169.0522 -3.69
169.0649 C12H9O+ 1 169.0648 0.36
169.0883 C12H11N+ 1 169.0886 -1.57
170.0604 C11H8NO+ 1 170.06 1.89
170.0962 C12H12N+ 1 170.0964 -1.21
171.0437 C11H7O2+ 1 171.0441 -2.37
171.0807 C12H11O+ 1 171.0804 1.42
171.1041 C12H13N+ 1 171.1043 -1.11
172.0519 C11H8O2+ 1 172.0519 0.22
172.076 C11H10NO+ 1 172.0757 2.05
172.1119 C12H14N+ 1 172.1121 -0.75
173.0472 C10H7NO2+ 1 173.0471 0.58
173.0595 C11H9O2+ 1 173.0597 -1.46
174.055 C10H8NO2+ 1 174.055 0.23
176.0709 C10H10NO2+ 1 176.0706 1.95
178.0777 C14H10+ 1 178.0777 -0.09
179.0857 C14H11+ 1 179.0855 1.1
180.0574 C13H8O+ 1 180.057 2.33
180.0808 C13H10N+ 1 180.0808 0.09
180.0937 C14H12+ 1 180.0934 1.86
181.0648 C13H9O+ 1 181.0648 0.2
181.0886 C13H11N+ 1 181.0886 0
182.0599 C12H8NO+ 1 182.06 -0.79
182.0727 C13H10O+ 1 182.0726 0.7
182.0966 C13H12N+ 1 182.0964 0.75
183.0678 C12H9NO+ 1 183.0679 -0.54
183.0805 C13H11O+ 1 183.0804 0.28
184.0512 C12H8O2+ 1 184.0519 -3.66
184.0752 C12H10NO+ 1 184.0757 -2.69
184.1121 C13H14N+ 1 184.1121 0.33
185.0598 C12H9O2+ 1 185.0597 0.65
186.0681 C12H10O2+ 1 186.0675 3.18
187.0629 C11H9NO2+ 1 187.0628 0.73
189.07 C15H9+ 1 189.0699 0.84
190.0781 C15H10+ 1 190.0777 1.87
191.0856 C15H11+ 1 191.0855 0.18
192.081 C14H10N+ 1 192.0808 1.3
193.0648 C14H9O+ 1 193.0648 -0.02
193.0886 C14H11N+ 1 193.0886 -0.05
194.0727 C14H10O+ 1 194.0726 0.37
194.0963 C14H12N+ 1 194.0964 -0.77
195.0686 C13H9NO+ 1 195.0679 3.66
195.0805 C14H11O+ 1 195.0804 0.51
196.0758 C13H10NO+ 1 196.0757 0.75
196.0877 C14H12O+ 1 196.0883 -3.07
196.1118 C14H14N+ 1 196.1121 -1.23
197.0598 C13H9O2+ 1 197.0597 0.23
197.0839 C13H11NO+ 1 197.0835 2.06
198.0552 C12H8NO2+ 1 198.055 1.4
198.0679 C13H10O2+ 1 198.0675 2.07
198.0914 C13H12NO+ 1 198.0913 0.5
199.0382 C12H7O3+ 1 199.039 -4.11
199.0628 C12H9NO2+ 1 199.0628 0.16
199.0751 C13H11O2+ 1 199.0754 -1.08
200.0709 C12H10NO2+ 1 200.0706 1.67
200.107 C13H14NO+ 1 200.107 0.18
206.0965 C15H12N+ 1 206.0964 0.53
207.0806 C15H11O+ 1 207.0804 0.62
207.1052 C15H13N+ 1 207.1043 4.64
208.0759 C14H10NO+ 1 208.0757 1.13
208.0885 C15H12O+ 1 208.0883 1.27
208.1121 C15H14N+ 1 208.1121 -0.08
209.0594 C14H9O2+ 1 209.0597 -1.33
209.0839 C14H11NO+ 1 209.0835 1.92
210.0676 C14H10O2+ 1 210.0675 0.12
210.0914 C14H12NO+ 1 210.0913 0.45
211.0626 C13H9NO2+ 1 211.0628 -0.82
211.0753 C14H11O2+ 1 211.0754 -0.47
211.0992 C14H13NO+ 1 211.0992 0.16
212.0708 C13H10NO2+ 1 212.0706 0.98
212.1065 C14H14NO+ 1 212.107 -2.3
213.0785 C13H11NO2+ 1 213.0784 0.54
214.0864 C13H12NO2+ 1 214.0863 0.46
216.1025 C13H14NO2+ 1 216.1019 2.56
219.0803 C16H11O+ 1 219.0804 -0.69
220.0759 C15H10NO+ 1 220.0757 0.99
221.0829 C15H11NO+ 1 221.0835 -2.68
222.0671 C15H10O2+ 1 222.0675 -1.96
222.0913 C15H12NO+ 1 222.0913 0
223.0752 C15H11O2+ 1 223.0754 -0.59
223.0996 C15H13NO+ 1 223.0992 1.78
224.0707 C14H10NO2+ 1 224.0706 0.37
224.1071 C15H14NO+ 1 224.107 0.27
225.0554 C14H9O3+ 1 225.0546 3.65
225.0786 C14H11NO2+ 1 225.0784 0.91
226.0862 C14H12NO2+ 1 226.0863 -0.11
227.0575 C13H9NO3+ 1 227.0577 -0.68
228.0663 C13H10NO3+ 1 228.0655 3.4
228.102 C14H14NO2+ 1 228.1019 0.55
229.1103 C14H15NO2+ 1 229.1097 2.61
236.1072 C16H14NO+ 1 236.107 0.79
237.0778 C15H11NO2+ 1 237.0784 -2.78
238.0862 C15H12NO2+ 1 238.0863 -0.14
238.1224 C16H16NO+ 1 238.1226 -0.82
239.0944 C15H13NO2+ 1 239.0941 1.45
240.1018 C15H14NO2+ 1 240.1019 -0.33
242.081 C14H12NO3+ 1 242.0812 -0.67
250.0862 C16H12NO2+ 1 250.0863 -0.2
251.0943 C16H13NO2+ 1 251.0941 0.96
252.1019 C16H14NO2+ 1 252.1019 -0.13
253.0737 C15H11NO3+ 1 253.0733 1.36
254.0812 C15H12NO3+ 1 254.0812 -0.03
254.1171 C16H16NO2+ 1 254.1176 -1.74
264.1031 C17H14NO2+ 1 264.1019 4.48
266.1176 C17H16NO2+ 1 266.1176 0.1
268.0965 C16H14NO3+ 1 268.0968 -1.34
282.1117 C17H16NO3+ 1 282.1125 -2.8
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
68.0493 928.4 25
69.0699 1747.6 48
70.065 1432.5 39
77.0386 1558 43
79.0542 3897.2 108
91.0542 12387.2 343
93.07 6480.1 179
94.0653 1499.7 41
95.0491 1958.1 54
103.0543 6950.3 192
107.073 5641.2 156
107.0855 3357.6 93
109.0649 1596.7 44
110.06 4627.1 128
115.0543 17787.4 493
117.0573 1100.1 30
118.0651 3501.5 97
119.0494 2295.1 63
120.0807 1904.2 52
121.0651 1413.9 39
122.0599 1401.8 38
128.0621 7209.3 200
129.0699 6004.3 166
131.049 3454.5 95
135.0442 2964.4 82
135.0679 3556.6 98
139.0544 7168.5 198
140.0617 1426.8 39
141.0574 2021.7 56
141.0699 8149.9 226
142.0651 4619 128
143.0491 2502.1 69
143.0727 1261.8 35
146.0602 1202 33
147.0444 2451.5 68
149.0596 2927.4 81
150.0913 32800.7 910
152.062 20937.3 581
153.0574 1518.3 42
153.0698 19410 538
154.0651 7738.9 214
154.0775 4774.2 132
155.0491 2063.3 57
155.073 2331.6 64
155.0855 5149.2 142
156.0809 3496.5 97
157.0643 3302.5 91
159.0442 4427.3 122
160.0511 1378.8 38
164.0621 2361.7 65
165.0699 35999 999
166.0656 3535.5 98
166.0774 8094.2 224
167.0492 4560.9 126
167.0731 10502.2 291
167.0852 5252.3 145
168.0568 3402.9 94
168.0807 11565.6 320
169.0516 1911.4 53
169.0649 4360.5 121
169.0883 4241.8 117
170.0604 3069.9 85
170.0962 5859.1 162
171.0437 3852.1 106
171.0807 1889.1 52
171.1041 1896 52
172.0519 4098.2 113
172.076 1511.8 41
172.1119 1616.5 44
173.0472 2136 59
173.0595 2778.2 77
174.055 4468.8 124
176.0709 4958.1 137
178.0777 12649.1 351
179.0857 10406.4 288
180.0574 3124.4 86
180.0808 11290 313
180.0937 2329 64
181.0648 10052.5 278
181.0886 5564.7 154
182.0599 4619 128
182.0727 6583.9 182
182.0966 10933.7 303
183.0678 4107.6 113
183.0805 2878.9 79
184.0512 1243.8 34
184.0752 2480.8 68
184.1121 1249.4 34
185.0598 6090.6 169
186.0681 1108.6 30
187.0629 1657.6 45
189.07 4796.1 133
190.0781 4290.5 119
191.0856 7033.6 195
192.081 6631.5 184
193.0648 4771.5 132
193.0886 6913.1 191
194.0727 1627.4 45
194.0963 6553 181
195.0686 1128.1 31
195.0805 7068.2 196
196.0758 7386.9 204
196.0877 975.9 27
196.1118 6236.7 173
197.0598 5645.2 156
197.0839 2085.7 57
198.0552 9058.2 251
198.0679 2436.4 67
198.0914 4535.3 125
199.0382 2521.8 69
199.0628 10154.3 281
199.0751 1582.4 43
200.0709 5065.5 140
200.107 2567.3 71
206.0965 3777.2 104
207.0806 3322.9 92
207.1052 2631.9 73
208.0759 4438.1 123
208.0885 1369 37
208.1121 12480.5 346
209.0594 7678.2 213
209.0839 2989.9 82
210.0676 3655.3 101
210.0914 15047.4 417
211.0626 13518.1 375
211.0753 5521.1 153
211.0992 1208.2 33
212.0708 10056 279
212.1065 3037.4 84
213.0785 2869 79
214.0864 10074.8 279
216.1025 1282.1 35
219.0803 1132.4 31
220.0759 2271.7 63
221.0829 1826.9 50
222.0671 2210.5 61
222.0913 5616.9 155
223.0752 4899.1 135
223.0996 2163 60
224.0707 11287.4 313
224.1071 5722.1 158
225.0554 2273.8 63
225.0786 7469.3 207
226.0862 29357.6 814
227.0575 6699.2 185
228.0663 2686.9 74
228.102 8654.2 240
229.1103 1648.1 45
236.1072 4861.7 134
237.0778 3496.2 97
238.0862 16175.1 448
238.1224 5202.1 144
239.0944 6625.4 183
240.1018 32192.1 893
242.081 2547.8 70
250.0862 7974.8 221
251.0943 4591.5 127
252.1019 7881.4 218
253.0737 1296.5 35
254.0812 2235.7 62
254.1171 4099.2 113
264.1031 2550.6 70
266.1176 9428.9 261
268.0965 5341.5 148
282.1117 3711.1 102
//
