ACCESSION: MSBNK-NaToxAq-NA003178
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0ftf-0690000000-2a9f8a66b61e7a8aaee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.71
59.049 C3H7O+ 1 59.0491 -2.41
67.054 C5H7+ 1 67.0542 -2.68
69.0696 C5H9+ 1 69.0699 -3.91
70.065 C4H8N+ 1 70.0651 -1.19
79.0542 C6H7+ 1 79.0542 -0.94
81.0701 C6H9+ 1 81.0699 2.21
85.0648 C5H9O+ 1 85.0648 -0.03
91.0541 C7H7+ 1 91.0542 -1.06
93.0699 C7H9+ 1 93.0699 -0.16
94.0651 C6H8N+ 1 94.0651 0.09
95.0491 C6H7O+ 1 95.0491 -0.1
96.0807 C6H10N+ 1 96.0808 -0.81
97.0287 C5H5O2+ 1 97.0284 2.82
97.065 C6H9O+ 1 97.0648 2.1
103.0541 C8H7+ 1 103.0542 -1.35
107.0855 C8H11+ 1 107.0855 -0.71
108.0571 C7H8O+ 1 108.057 0.93
109.0647 C7H9O+ 1 109.0648 -0.68
110.0599 C6H8NO+ 1 110.06 -1.12
111.0678 C6H9NO+ 1 111.0679 -0.9
111.0802 C7H11O+ 1 111.0804 -1.82
115.0541 C9H7+ 1 115.0542 -1.01
117.0697 C9H9+ 1 117.0699 -1.09
118.0651 C8H8N+ 1 118.0651 0.12
119.0492 C8H7O+ 1 119.0491 0.43
120.0808 C8H10N+ 1 120.0808 0.01
121.0646 C8H9O+ 1 121.0648 -1.95
123.0804 C8H11O+ 1 123.0804 -0.54
126.0913 C7H12NO+ 1 126.0913 -0.37
129.0699 C10H9+ 1 129.0699 0.19
131.049 C9H7O+ 1 131.0491 -0.79
135.0441 C8H7O2+ 1 135.0441 -0.03
135.0678 C8H9NO+ 1 135.0679 -0.41
139.0543 C11H7+ 1 139.0542 0.37
141.0697 C11H9+ 1 141.0699 -0.95
142.0649 C10H8N+ 1 142.0651 -1.25
143.0489 C10H7O+ 1 143.0491 -1.63
145.0645 C10H9O+ 1 145.0648 -2.05
146.0601 C9H8NO+ 1 146.06 0.38
147.0439 C9H7O2+ 1 147.0441 -1.15
148.0753 C9H10NO+ 1 148.0757 -2.74
149.0597 C9H9O2+ 1 149.0597 -0.13
150.0912 C9H12NO+ 1 150.0913 -0.78
152.0619 C12H8+ 1 152.0621 -0.98
153.0697 C12H9+ 1 153.0699 -1.08
155.0854 C12H11+ 1 155.0855 -0.68
156.0804 C11H10N+ 1 156.0808 -2.23
157.0641 C11H9O+ 1 157.0648 -4.42
159.0441 C10H7O2+ 1 159.0441 0.29
160.0515 C10H8O2+ 1 160.0519 -2.39
161.0601 C10H9O2+ 1 161.0597 2.46
165.0697 C13H9+ 1 165.0699 -0.77
167.0489 C12H7O+ 1 167.0491 -1.63
167.073 C12H9N+ 1 167.073 0.25
167.0853 C13H11+ 1 167.0855 -1.32
168.0806 C12H10N+ 1 168.0808 -0.75
169.0644 C12H9O+ 1 169.0648 -2.52
169.0885 C12H11N+ 1 169.0886 -0.83
170.06 C11H8NO+ 1 170.06 0.03
170.0962 C12H12N+ 1 170.0964 -1.46
171.0802 C12H11O+ 1 171.0804 -1.5
171.104 C12H13N+ 1 171.1043 -1.27
172.0515 C11H8O2+ 1 172.0519 -1.98
173.0595 C11H9O2+ 1 173.0597 -1.16
174.0548 C10H8NO2+ 1 174.055 -0.96
175.063 C10H9NO2+ 1 175.0628 1.23
176.0705 C10H10NO2+ 1 176.0706 -0.85
178.0776 C14H10+ 1 178.0777 -0.79
179.0855 C14H11+ 1 179.0855 -0.35
180.0564 C13H8O+ 1 180.057 -3.09
180.0805 C13H10N+ 1 180.0808 -1.77
180.0934 C14H12+ 1 180.0934 0.08
181.0647 C13H9O+ 1 181.0648 -0.29
181.0892 C13H11N+ 1 181.0886 3.39
181.1016 C14H13+ 1 181.1012 2.11
182.0726 C13H10O+ 1 182.0726 -0.03
182.0964 C13H12N+ 1 182.0964 0.02
183.0802 C13H11O+ 1 183.0804 -1.36
185.0597 C12H9O2+ 1 185.0597 0.04
186.0679 C12H10O2+ 1 186.0675 2.17
187.063 C11H9NO2+ 1 187.0628 1.37
187.0752 C12H11O2+ 1 187.0754 -0.85
190.0773 C15H10+ 1 190.0777 -2.05
191.0854 C15H11+ 1 191.0855 -0.92
192.0806 C14H10N+ 1 192.0808 -0.89
192.0936 C15H12+ 1 192.0934 1.48
193.0647 C14H9O+ 1 193.0648 -0.7
193.0888 C14H11N+ 1 193.0886 0.93
194.0729 C14H10O+ 1 194.0726 1.59
194.0966 C14H12N+ 1 194.0964 0.85
195.0803 C14H11O+ 1 195.0804 -0.84
196.0756 C13H10NO+ 1 196.0757 -0.67
196.0886 C14H12O+ 1 196.0883 1.73
196.112 C14H14N+ 1 196.1121 -0.24
197.0595 C13H9O2+ 1 197.0597 -0.95
197.0838 C13H11NO+ 1 197.0835 1.42
197.0962 C14H13O+ 1 197.0961 0.56
198.0546 C12H8NO2+ 1 198.055 -1.85
198.068 C13H10O2+ 1 198.0675 2.29
198.0909 C13H12NO+ 1 198.0913 -2.05
199.0384 C12H7O3+ 1 199.039 -2.89
199.0626 C12H9NO2+ 1 199.0628 -0.77
199.0752 C13H11O2+ 1 199.0754 -0.79
200.0461 C12H8O3+ 1 200.0468 -3.56
200.0709 C12H10NO2+ 1 200.0706 1.59
200.107 C13H14NO+ 1 200.107 0.03
202.0862 C12H12NO2+ 1 202.0863 -0.46
206.0954 C15H12N+ 1 206.0964 -5
207.0804 C15H11O+ 1 207.0804 -0.16
207.1043 C15H13N+ 1 207.1043 0.33
208.0757 C14H10NO+ 1 208.0757 -0.15
208.0882 C15H12O+ 1 208.0883 -0.09
208.1118 C15H14N+ 1 208.1121 -1.36
209.0596 C14H9O2+ 1 209.0597 -0.63
209.086 C4H17O9+ 1 209.0867 -3.24
210.0677 C14H10O2+ 1 210.0675 0.6
210.0913 C14H12NO+ 1 210.0913 -0.3
210.1282 C15H16N+ 1 210.1277 2.06
211.0628 C13H9NO2+ 1 211.0628 0.03
211.0753 C14H11O2+ 1 211.0754 -0.27
212.0707 C13H10NO2+ 1 212.0706 0.32
212.0832 C14H12O2+ 1 212.0832 -0.06
212.1069 C14H14NO+ 1 212.107 -0.45
213.0545 C13H9O3+ 1 213.0546 -0.38
213.0789 C13H11NO2+ 1 213.0784 2.03
213.0906 C14H13O2+ 1 213.091 -1.92
214.0861 C13H12NO2+ 1 214.0863 -0.69
215.0698 C13H11O3+ 1 215.0703 -2.23
216.1013 C13H14NO2+ 1 216.1019 -2.81
219.0802 C16H11O+ 1 219.0804 -0.96
221.06 C15H9O2+ 1 221.0597 1.5
221.0841 C15H11NO+ 1 221.0835 2.71
222.0672 C15H10O2+ 1 222.0675 -1.47
222.0913 C15H12NO+ 1 222.0913 -0.32
223.0753 C15H11O2+ 1 223.0754 -0.23
223.1118 C16H15O+ 1 223.1117 0.14
224.0708 C14H10NO2+ 1 224.0706 0.94
224.1071 C15H14NO+ 1 224.107 0.63
225.0543 C14H9O3+ 1 225.0546 -1.28
225.0784 C14H11NO2+ 1 225.0784 -0.22
225.0909 C15H13O2+ 1 225.091 -0.64
225.1157 C15H15NO+ 1 225.1148 4.08
226.0861 C14H12NO2+ 1 226.0863 -0.56
226.1228 C15H16NO+ 1 226.1226 0.61
227.0575 C13H9NO3+ 1 227.0577 -0.73
227.0705 C14H11O3+ 1 227.0703 0.81
227.0949 C14H13NO2+ 1 227.0941 3.4
228.0666 C13H10NO3+ 1 228.0655 4.83
228.1021 C14H14NO2+ 1 228.1019 0.71
229.0849 C14H13O3+ 1 229.0859 -4.4
229.1099 C14H15NO2+ 1 229.1097 0.71
235.0746 C16H11O2+ 1 235.0754 -3.41
236.0839 C16H12O2+ 1 236.0832 3.2
236.1068 C16H14NO+ 1 236.107 -0.83
237.0784 C15H11NO2+ 1 237.0784 -0.21
237.091 C16H13O2+ 1 237.091 0.04
238.0622 C15H10O3+ 1 238.0624 -0.95
238.086 C15H12NO2+ 1 238.0863 -0.97
238.1226 C16H16NO+ 1 238.1226 -0.37
239.0703 C15H11O3+ 1 239.0703 -0.04
239.095 C15H13NO2+ 1 239.0941 3.7
240.1017 C15H14NO2+ 1 240.1019 -1.02
241.0745 C14H11NO3+ 1 241.0733 4.92
242.0809 C14H12NO3+ 1 242.0812 -1.14
242.1175 C15H16NO2+ 1 242.1176 -0.11
250.086 C16H12NO2+ 1 250.0863 -1.15
251.0941 C16H13NO2+ 1 251.0941 0.2
252.1019 C16H14NO2+ 1 252.1019 0.09
253.0858 C16H13O3+ 1 253.0859 -0.42
253.1106 C16H15NO2+ 1 253.1097 3.53
254.0812 C15H12NO3+ 1 254.0812 0.14
254.1177 C16H16NO2+ 1 254.1176 0.47
255.0892 C15H13NO3+ 1 255.089 0.87
255.118 C20H15+ 1 255.1168 4.51
256.0967 C15H14NO3+ 1 256.0968 -0.38
256.1341 C16H18NO2+ 1 256.1332 3.64
264.1018 C17H14NO2+ 1 264.1019 -0.45
266.1173 C17H16NO2+ 1 266.1176 -0.89
267.1264 C17H17NO2+ 1 267.1254 3.63
268.0965 C16H14NO3+ 1 268.0968 -1.29
270.112 C16H16NO3+ 1 270.1125 -1.83
282.1124 C17H16NO3+ 1 282.1125 -0.25
284.1282 C17H18NO3+ 1 284.1281 0.31
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
55.0177 2859.5 18
59.049 4330.4 27
67.054 2463.5 15
69.0696 4161.8 26
70.065 4810.6 30
79.0542 5444.4 34
81.0701 1973.6 12
85.0648 3059.2 19
91.0541 12217 76
93.0699 15522.3 97
94.0651 3150.8 19
95.0491 2163.8 13
96.0807 3151.2 19
97.0287 1960.6 12
97.065 2041.2 12
103.0541 10999.5 69
107.0855 14848.6 93
108.0571 2772.7 17
109.0647 10189.7 64
110.0599 8765.9 55
111.0678 3844.6 24
111.0802 2621.5 16
115.0541 17384.3 109
117.0697 1788.6 11
118.0651 3930.6 24
119.0492 7110.1 44
120.0808 4132.6 26
121.0646 3310.1 20
123.0804 5424.5 34
126.0913 7302.8 45
129.0699 5913.6 37
131.049 8556.8 53
135.0441 9911.4 62
135.0678 2959.4 18
139.0543 1947.5 12
141.0697 9807.2 61
142.0649 5950.2 37
143.0489 5976.3 37
145.0645 2426.6 15
146.0601 3050.8 19
147.0439 1799 11
148.0753 2969.2 18
149.0597 12664.9 79
150.0912 103674.4 653
152.0619 10431 65
153.0697 15391.3 96
155.0854 7757.7 48
156.0804 2967.5 18
157.0641 4515.6 28
159.0441 11607.6 73
160.0515 1912.7 12
161.0601 3486.9 21
165.0697 34585.5 217
167.0489 4841.3 30
167.073 4745.2 29
167.0853 9509.3 59
168.0806 9159.4 57
169.0644 5154.3 32
169.0885 4003.3 25
170.06 7520.6 47
170.0962 3903.8 24
171.0802 8030.9 50
171.104 2461.1 15
172.0515 9576.2 60
173.0595 9246.2 58
174.0548 8217.3 51
175.063 1881.4 11
176.0705 25490.2 160
178.0776 8566.3 53
179.0855 22502.9 141
180.0564 4573.2 28
180.0805 10470.6 65
180.0934 5128.4 32
181.0647 14902.3 93
181.0892 3347.9 21
181.1016 2644.9 16
182.0726 15987.6 100
182.0964 15307.7 96
183.0802 9505.5 59
185.0597 15216.4 95
186.0679 3088.3 19
187.063 3349.7 21
187.0752 6453.9 40
190.0773 5567.8 35
191.0854 22011.5 138
192.0806 4036.4 25
192.0936 7359.9 46
193.0647 10645.1 67
193.0888 8416.5 53
194.0729 4869.4 30
194.0966 4287.7 27
195.0803 23365.9 147
196.0756 7959.1 50
196.0886 2953.9 18
196.112 4839.2 30
197.0595 12029.7 75
197.0838 3755.9 23
197.0962 7009.6 44
198.0546 6611.8 41
198.068 3514.2 22
198.0909 7357.1 46
199.0384 5514.2 34
199.0626 22209.3 139
199.0752 7599.4 47
200.0461 4098.5 25
200.0709 8745.4 55
200.107 5291.7 33
202.0862 3791.1 23
206.0954 3800.8 23
207.0804 10470 65
207.1043 3438.5 21
208.0757 7045.2 44
208.0882 12446.3 78
208.1118 29632.3 186
209.0596 15994.1 100
209.086 1491.2 9
210.0677 15033.8 94
210.0913 19379 122
210.1282 2393.5 15
211.0628 15246.5 96
211.0753 15740.4 99
212.0707 18737.9 118
212.0832 2743.2 17
212.1069 3935.5 24
213.0545 3577.5 22
213.0789 7393.4 46
213.0906 2089.9 13
214.0861 29581.3 186
215.0698 5279.5 33
216.1013 4682.9 29
219.0802 6004.1 37
221.06 2867.2 18
221.0841 3003.2 18
222.0672 8033.1 50
222.0913 7716 48
223.0753 27713.2 174
223.1118 7223.1 45
224.0708 13015.8 81
224.1071 11346.5 71
225.0543 8862.6 55
225.0784 12786.8 80
225.0909 5855.2 36
225.1157 2613.3 16
226.0861 94821.2 597
226.1228 5168 32
227.0575 25880.2 163
227.0705 2998.8 18
227.0949 30799.1 193
228.0666 5148.2 32
228.1021 26389.5 166
229.0849 2354.7 14
229.1099 24799.5 156
235.0746 2229.1 14
236.0839 3856.9 24
236.1068 18728.1 117
237.0784 4244.4 26
237.091 5468.3 34
238.0622 8353.9 52
238.086 35493 223
238.1226 14863.4 93
239.0703 6587.1 41
239.095 12272.8 77
240.1017 158606.5 999
241.0745 1974 12
242.0809 22641.1 142
242.1175 3670.5 23
250.086 16657.3 104
251.0941 21894.2 137
252.1019 35864.4 225
253.0858 3230.9 20
253.1106 9053.2 57
254.0812 9129.2 57
254.1177 23022.9 145
255.0892 7605.8 47
255.118 2725.7 17
256.0967 3588.9 22
256.1341 2363.3 14
264.1018 11720.8 73
266.1173 71379.7 449
267.1264 18825.7 118
268.0965 42502.2 267
270.112 7988.7 50
282.1124 24493 154
284.1282 10836.9 68
//
