ACCESSION: MSBNK-NaToxAq-NA002794
RECORD_TITLE: Homoharringtonine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-0002-0090000000-22d69496f7ce5bd7217b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -2.29
85.0648 C5H9O+ 1 85.0648 0.52
93.0701 C7H9+ 1 93.0699 2.56
100.0758 C5H10NO+ 1 100.0757 1.04
107.0856 C8H11+ 1 107.0855 0.37
109.0647 C7H9O+ 1 109.0648 -0.53
120.0805 C8H10N+ 1 120.0808 -2.08
121.0645 C8H9O+ 1 121.0648 -2.14
123.0802 C8H11O+ 1 123.0804 -1.61
126.0912 C7H12NO+ 1 126.0913 -1.24
129.0548 C6H9O3+ 1 129.0546 1.39
135.044 C8H7O2+ 1 135.0441 -0.1
150.0912 C9H12NO+ 1 150.0913 -0.96
161.0596 C10H9O2+ 1 161.0597 -0.94
163.0987 C10H13NO+ 1 163.0992 -3.12
167.1065 C10H15O2+ 1 167.1067 -1
173.0596 C11H9O2+ 1 173.0597 -0.76
176.0705 C10H10NO2+ 1 176.0706 -0.72
185.0603 C12H9O2+ 1 185.0597 3.25
190.0862 C11H12NO2+ 1 190.0863 -0.08
199.076 C13H11O2+ 1 199.0754 3.07
200.0703 C12H10NO2+ 1 200.0706 -1.73
214.087 C13H12NO2+ 1 214.0863 3.65
215.07 C13H11O3+ 1 215.0703 -1.1
219.0809 C16H11O+ 1 219.0804 2.03
223.0752 C15H11O2+ 1 223.0754 -0.72
223.1117 C16H15O+ 1 223.1117 -0.28
224.0765 C7H14NO7+ 1 224.0765 0.19
225.0908 C15H13O2+ 1 225.091 -1.12
226.0861 C14H12NO2+ 1 226.0863 -0.91
227.0942 C14H13NO2+ 1 227.0941 0.37
229.0854 C14H13O3+ 1 229.0859 -2.27
229.1095 C14H15NO2+ 1 229.1097 -1.1
236.1074 C16H14NO+ 1 236.107 1.62
237.0903 C16H13O2+ 1 237.091 -3
239.107 C16H15O2+ 1 239.1067 1.44
240.0779 C15H12O3+ 1 240.0781 -0.69
240.1017 C15H14NO2+ 1 240.1019 -1.03
241.0871 C15H13O3+ 1 241.0859 4.96
243.1008 C15H15O3+ 1 243.1016 -3.04
249.091 C17H13O2+ 1 249.091 -0.22
250.0994 C17H14O2+ 1 250.0988 2.23
251.1064 C17H15O2+ 1 251.1067 -1.05
252.0778 C16H12O3+ 1 252.0781 -1.31
253.0858 C16H13O3+ 1 253.0859 -0.63
253.1101 C16H15NO2+ 1 253.1097 1.4
255.1013 C16H15O3+ 1 255.1016 -1.02
266.1173 C17H16NO2+ 1 266.1176 -0.96
268.1341 C17H18NO2+ 1 268.1332 3.39
269.1169 C17H17O3+ 1 269.1172 -1.07
270.112 C16H16NO3+ 1 270.1125 -1.56
281.1169 C18H17O3+ 1 281.1172 -1.02
283.1203 C17H17NO3+ 1 283.1203 -0.12
284.128 C17H18NO3+ 1 284.1281 -0.38
296.1281 C18H18NO3+ 1 296.1281 0.04
298.1435 C18H20NO3+ 1 298.1438 -0.87
316.1539 C18H22NO4+ 1 316.1543 -1.24
546.2697 C29H40NO9+ 1 546.2698 -0.05
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
70.065 3585.4 2
85.0648 2199.8 1
93.0701 3295.7 1
100.0758 2695.5 1
107.0856 4717.2 2
109.0647 20050.5 11
120.0805 9052.8 5
121.0645 2657.1 1
123.0802 12629.7 7
126.0912 22514.2 12
129.0548 3496.3 1
135.044 4197.7 2
150.0912 79038 44
161.0596 9379.8 5
163.0987 2760.1 1
167.1065 11675.8 6
173.0596 7332.2 4
176.0705 55806.5 31
185.0603 2782.4 1
190.0862 4130.6 2
199.076 1958.1 1
200.0703 1988.4 1
214.087 3839.4 2
215.07 21668.1 12
219.0809 2806.6 1
223.0752 14104.9 7
223.1117 11208 6
224.0765 2732.8 1
225.0908 6058.5 3
226.0861 63351.7 35
227.0942 72535.3 40
229.0854 19100.9 10
229.1095 27495 15
236.1074 5994.2 3
237.0903 9118.7 5
239.107 5299.3 2
240.0779 6578.3 3
240.1017 16910.3 9
241.0871 3144.9 1
243.1008 3074.3 1
249.091 7492.6 4
250.0994 4688.4 2
251.1064 79778.3 44
252.0778 2012.5 1
253.0858 27232.7 15
253.1101 6929.3 3
255.1013 26160.7 14
266.1173 114712.8 64
268.1341 6881.2 3
269.1169 15530.6 8
270.112 18824.8 10
281.1169 42729.1 23
283.1203 12195.6 6
284.128 94183.8 52
296.1281 6349.7 3
298.1435 1780200.1 999
316.1539 107542.5 60
546.2697 46375.4 26
//
