ACCESSION: MSBNK-NaToxAq-NA002798
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 7.145 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 546.2695
MS$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$SPLASH: splash10-0gdj-0290000000-449e3beb115d8aa6845b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.21
59.049 C3H7O+ 1 59.0491 -2.93
70.065 C4H8N+ 1 70.0651 -1.85
75.0441 C3H7O2+ 1 75.0441 0.78
79.0544 C6H7+ 1 79.0542 1.96
85.0648 C5H9O+ 1 85.0648 -0.02
91.0543 C7H7+ 1 91.0542 1.07
93.0699 C7H9+ 1 93.0699 0.11
96.0807 C6H10N+ 1 96.0808 -1.01
97.0286 C5H5O2+ 1 97.0284 1.58
100.0757 C5H10NO+ 1 100.0757 0.05
107.0855 C8H11+ 1 107.0855 -0.35
109.0648 C7H9O+ 1 109.0648 0.1
110.0599 C6H8NO+ 1 110.06 -1.13
111.0804 C7H11O+ 1 111.0804 -0.73
120.0806 C8H10N+ 1 120.0808 -1.7
121.0645 C8H9O+ 1 121.0648 -2.52
123.0804 C8H11O+ 1 123.0804 -0.74
126.0912 C7H12NO+ 1 126.0913 -0.94
129.0547 C6H9O3+ 1 129.0546 0.56
131.0492 C9H7O+ 1 131.0491 0.3
135.044 C8H7O2+ 1 135.0441 -0.21
135.0803 C9H11O+ 1 135.0804 -1.06
143.0488 C10H7O+ 1 143.0491 -2.66
149.0596 C9H9O2+ 1 149.0597 -0.71
150.0913 C9H12NO+ 1 150.0913 -0.24
153.0905 C9H13O2+ 1 153.091 -3.31
159.044 C10H7O2+ 1 159.0441 -0.18
161.0595 C10H9O2+ 1 161.0597 -1.22
170.0597 C11H8NO+ 1 170.06 -1.73
171.0801 C12H11O+ 1 171.0804 -1.73
173.0597 C11H9O2+ 1 173.0597 0.12
174.0549 C10H8NO2+ 1 174.055 -0.03
175.0632 C10H9NO2+ 1 175.0628 2.59
176.0706 C10H10NO2+ 1 176.0706 -0.11
179.0855 C14H11+ 1 179.0855 -0.04
181.0653 C13H9O+ 1 181.0648 3.06
181.1011 C14H13+ 1 181.1012 -0.35
185.0596 C12H9O2+ 1 185.0597 -0.71
187.0754 C12H11O2+ 1 187.0754 0.21
190.086 C11H12NO2+ 1 190.0863 -1.2
191.0855 C15H11+ 1 191.0855 -0.11
193.0651 C14H9O+ 1 193.0648 1.52
195.0802 C14H11O+ 1 195.0804 -1.46
197.0592 C13H9O2+ 1 197.0597 -2.48
197.0962 C14H13O+ 1 197.0961 0.5
199.0754 C13H11O2+ 1 199.0754 0.31
200.0707 C12H10NO2+ 1 200.0706 0.33
202.0858 C12H12NO2+ 1 202.0863 -2.24
207.0803 C15H11O+ 1 207.0804 -0.55
208.088 C15H12O+ 1 208.0883 -1.21
208.112 C15H14N+ 1 208.1121 -0.5
209.0598 C14H9O2+ 1 209.0597 0.3
209.0963 C15H13O+ 1 209.0961 1.06
210.0673 C14H10O2+ 1 210.0675 -0.86
210.0907 C14H12NO+ 1 210.0913 -3.07
211.0754 C14H11O2+ 1 211.0754 0.3
211.1122 C15H15O+ 1 211.1117 2.21
212.0709 C13H10NO2+ 1 212.0706 1.32
213.0912 C14H13O2+ 1 213.091 1.01
214.0863 C13H12NO2+ 1 214.0863 0.09
215.0703 C13H11O3+ 1 215.0703 0.04
216.1023 C13H14NO2+ 1 216.1019 2.06
219.0805 C16H11O+ 1 219.0804 0.29
220.0893 C16H12O+ 1 220.0883 4.51
223.0753 C15H11O2+ 1 223.0754 -0.03
223.1116 C16H15O+ 1 223.1117 -0.41
225.0782 C14H11NO2+ 1 225.0784 -1.04
225.091 C15H13O2+ 1 225.091 0.03
226.0862 C14H12NO2+ 1 226.0863 -0.37
227.0941 C14H13NO2+ 1 227.0941 0.1
229.0856 C14H13O3+ 1 229.0859 -1.21
229.1097 C14H15NO2+ 1 229.1097 -0.23
236.0834 C16H12O2+ 1 236.0832 1.12
236.1069 C16H14NO+ 1 236.107 -0.19
237.091 C16H13O2+ 1 237.091 0.03
238.0862 C15H12NO2+ 1 238.0863 -0.34
238.1228 C16H16NO+ 1 238.1226 0.78
239.0702 C15H11O3+ 1 239.0703 -0.5
239.1067 C16H15O2+ 1 239.1067 0.29
240.0783 C15H12O3+ 1 240.0781 0.65
240.1018 C15H14NO2+ 1 240.1019 -0.58
241.0858 C15H13O3+ 1 241.0859 -0.3
242.0811 C14H12NO3+ 1 242.0812 -0.28
242.1178 C15H16NO2+ 1 242.1176 1.01
243.1017 C15H15O3+ 1 243.1016 0.53
249.091 C17H13O2+ 1 249.091 0.15
250.0864 C16H12NO2+ 1 250.0863 0.47
250.099 C17H14O2+ 1 250.0988 0.83
251.0942 C16H13NO2+ 1 251.0941 0.66
251.1065 C17H15O2+ 1 251.1067 -0.81
252.0776 C16H12O3+ 1 252.0781 -1.91
253.086 C16H13O3+ 1 253.0859 0.22
253.1097 C16H15NO2+ 1 253.1097 -0.11
254.1177 C16H16NO2+ 1 254.1176 0.68
255.1015 C16H15O3+ 1 255.1016 -0.19
255.1256 C16H17NO2+ 1 255.1254 0.69
256.0967 C15H14NO3+ 1 256.0968 -0.46
256.133 C16H18NO2+ 1 256.1332 -0.97
257.1041 C15H15NO3+ 1 257.1046 -2.29
264.1023 C17H14NO2+ 1 264.1019 1.44
266.1175 C17H16NO2+ 1 266.1176 -0.39
267.1256 C17H17NO2+ 1 267.1254 0.82
268.0967 C16H14NO3+ 1 268.0968 -0.56
268.1344 C17H18NO2+ 1 268.1332 4.41
269.1173 C17H17O3+ 1 269.1172 0.4
269.1382 C14H21O5+ 1 269.1384 -0.43
270.1122 C16H16NO3+ 1 270.1125 -0.99
281.1171 C18H17O3+ 1 281.1172 -0.59
282.1123 C17H16NO3+ 1 282.1125 -0.62
283.1204 C17H17NO3+ 1 283.1203 0.31
284.1283 C17H18NO3+ 1 284.1281 0.48
296.128 C18H18NO3+ 1 296.1281 -0.27
298.1437 C18H20NO3+ 1 298.1438 -0.36
316.1542 C18H22NO4+ 1 316.1543 -0.56
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
55.0177 1102.3 7
59.049 4103.1 26
70.065 3593.7 23
75.0441 1646.7 10
79.0544 1690.2 10
85.0648 4368.1 28
91.0543 2052.8 13
93.0699 8010.4 51
96.0807 1723.1 11
97.0286 1231.9 7
100.0757 2222.7 14
107.0855 8989.4 58
109.0648 12170.3 78
110.0599 1785.3 11
111.0804 1464.1 9
120.0806 3944.8 25
121.0645 3914.2 25
123.0804 9297.3 60
126.0912 11254.7 72
129.0547 4221.2 27
131.0492 2915.5 18
135.044 4202.4 27
135.0803 2026.9 13
143.0488 1596.7 10
149.0596 7248.7 46
150.0913 72869.3 470
153.0905 1238.4 7
159.044 5775 37
161.0595 4417.6 28
170.0597 2475.2 15
171.0801 2342.6 15
173.0597 8161.4 52
174.0549 2846.5 18
175.0632 1130.5 7
176.0706 27788.8 179
179.0855 3541.2 22
181.0653 1782.4 11
181.1011 2042.5 13
185.0596 4032.7 26
187.0754 3404.7 21
190.086 1701.3 10
191.0855 6430.3 41
193.0651 2253 14
195.0802 6285.7 40
197.0592 1923.4 12
197.0962 5205.1 33
199.0754 6958.8 44
200.0707 5430.4 35
202.0858 3185.6 20
207.0803 5176.5 33
208.088 2768.8 17
208.112 11564.2 74
209.0598 3453.4 22
209.0963 1912.8 12
210.0673 2557.3 16
210.0907 1600.5 10
211.0754 6590.8 42
211.1122 1410.9 9
212.0709 3477 22
213.0912 2242.5 14
214.0863 7362.1 47
215.0703 12375.5 79
216.1023 2732.8 17
219.0805 5755.3 37
220.0893 1401.7 9
223.0753 25641.6 165
223.1116 16200.6 104
225.0782 1732 11
225.091 10386.2 67
226.0862 50171.3 323
227.0941 67669.5 436
229.0856 10122 65
229.1097 28318.8 182
236.0834 3887.5 25
236.1069 13859.3 89
237.091 11980.4 77
238.0862 14746.8 95
238.1228 3248.9 20
239.0702 3926.7 25
239.1067 3852.6 24
240.0783 10387.1 67
240.1018 82345.7 531
241.0858 5223.5 33
242.0811 20627 133
242.1178 1430.5 9
243.1017 3150.1 20
249.091 4951.1 31
250.0864 1531.5 9
250.099 3068 19
251.0942 12610.3 81
251.1065 33448.6 215
252.0776 2617.4 16
253.086 15574.3 100
253.1097 20943.4 135
254.1177 12572.9 81
255.1015 7943.7 51
255.1256 4204.1 27
256.0967 4832.6 31
256.133 2128.2 13
257.1041 1498.9 9
264.1023 4019.1 25
266.1175 108013.9 697
267.1256 60824.7 392
268.0967 24535.6 158
268.1344 8572 55
269.1173 3931.8 25
269.1382 1520.3 9
270.1122 23996.6 154
281.1171 5083.6 32
282.1123 11614.7 74
283.1204 17107.2 110
284.1283 46649.9 301
296.128 7059.7 45
298.1437 154757.1 999
316.1542 11481.9 74
//
