ACCESSION: MSBNK-NaToxAq-NA003314
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 60%; 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 2326
CH$NAME: Ajmalicine
CH$NAME: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H24N2O3
CH$EXACT_MASS: 352.1787
CH$SMILES: C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC
CH$IUPAC: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
CH$LINK: CAS
483-04-5
CH$LINK: CHEBI
2524
CH$LINK: KEGG
C09024
CH$LINK: PUBCHEM
CID:441975
CH$LINK: INCHIKEY
GRTOGORTSDXSFK-XJTZBENFSA-N
CH$LINK: CHEMSPIDER
390541
CH$LINK: COMPTOX
DTXSID60904151
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 7.532 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 353.186
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$SPLASH: splash10-0006-0900000000-466226a9d6acc7831843
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -1.24
79.0543 C6H7+ 1 79.0542 1.18
81.0336 C5H5O+ 1 81.0335 1.57
81.0699 C6H9+ 1 81.0699 -0.14
82.0649 C5H8N+ 1 82.0651 -2.93
83.0126 C4H3O2+ 1 83.0128 -1.29
84.0808 C5H10N+ 1 84.0808 0.59
91.0541 C7H7+ 1 91.0542 -1.06
95.0492 C6H7O+ 1 95.0491 1.02
105.0696 C8H9+ 1 105.0699 -2.55
107.049 C7H7O+ 1 107.0491 -1.2
108.0807 C7H10N+ 1 108.0808 -0.46
109.0281 C6H5O2+ 1 109.0284 -2.42
109.0648 C7H9O+ 1 109.0648 -0.26
115.0545 C9H7+ 1 115.0542 2.71
117.0698 C9H9+ 1 117.0699 -0.64
118.0649 C8H8N+ 1 118.0651 -1.56
120.0806 C8H10N+ 1 120.0808 -1.39
121.065 C8H9O+ 1 121.0648 2.02
124.0392 C6H6NO2+ 1 124.0393 -0.5
129.0699 C10H9+ 1 129.0699 0.54
130.065 C9H8N+ 1 130.0651 -0.73
132.0807 C9H10N+ 1 132.0808 -0.72
133.0648 C9H9O+ 1 133.0648 0.02
134.0959 C9H12N+ 1 134.0964 -4
135.044 C8H7O2+ 1 135.0441 -0.14
136.0756 C8H10NO+ 1 136.0757 -0.85
143.073 C10H9N+ 1 143.073 0.03
143.0855 C11H11+ 1 143.0855 0.12
144.0807 C10H10N+ 1 144.0808 -0.61
149.0595 C9H9O2+ 1 149.0597 -1.15
150.0911 C9H12NO+ 1 150.0913 -1.5
155.0603 C10H7N2+ 1 155.0604 -0.25
155.0728 C11H9N+ 1 155.073 -0.76
156.0807 C11H10N+ 1 156.0808 -0.76
157.0883 C11H11N+ 1 157.0886 -2.12
158.06 C10H8NO+ 1 158.06 -0.52
158.0964 C11H12N+ 1 158.0964 -0.18
162.0913 C10H12NO+ 1 162.0913 -0.04
164.0706 C9H10NO2+ 1 164.0706 -0.27
168.0807 C12H10N+ 1 168.0808 -0.2
169.0887 C12H11N+ 1 169.0886 0.79
170.0963 C12H12N+ 1 170.0964 -0.56
171.0909 C11H11N2+ 1 171.0917 -4.29
178.0862 C10H12NO2+ 1 178.0863 -0.32
180.0808 C13H10N+ 1 180.0808 0.1
181.089 C13H11N+ 1 181.0886 2.46
182.0963 C13H12N+ 1 182.0964 -0.57
184.0994 C12H12N2+ 1 184.0995 -0.7
190.0862 C11H12NO2+ 1 190.0863 -0.09
194.0961 C14H12N+ 1 194.0964 -1.51
194.1169 C11H16NO2+ 1 194.1176 -3.53
196.1119 C14H14N+ 1 196.1121 -0.71
199.1222 C13H15N2+ 1 199.123 -4.14
206.0964 C15H12N+ 1 206.0964 -0.19
208.0749 C14H10NO+ 1 208.0757 -3.74
208.0966 C11H14NO3+ 1 208.0968 -1.23
208.1119 C15H14N+ 1 208.1121 -0.7
210.0916 C14H12NO+ 1 210.0913 1.37
210.1123 C11H16NO3+ 1 210.1125 -1.01
210.1273 C15H16N+ 1 210.1277 -2.01
217.0882 C16H11N+ 1 217.0886 -1.98
218.096 C16H12N+ 1 218.0964 -2.04
219.1046 C16H13N+ 1 219.1043 1.8
220.112 C16H14N+ 1 220.1121 -0.43
222.0913 C15H12NO+ 1 222.0913 -0.39
222.1121 C12H16NO3+ 1 222.1125 -1.47
222.1278 C16H16N+ 1 222.1277 0.39
224.1068 C15H14NO+ 1 224.107 -0.67
232.1119 C17H14N+ 1 232.1121 -0.89
234.0916 C16H12NO+ 1 234.0913 1.04
234.1275 C17H16N+ 1 234.1277 -1.01
235.0986 C16H13NO+ 1 235.0992 -2.2
236.1432 C17H18N+ 1 236.1434 -0.93
238.0859 C15H12NO2+ 1 238.0863 -1.42
246.1281 C18H16N+ 1 246.1277 1.7
248.1072 C17H14NO+ 1 248.107 1
250.0858 C16H12NO2+ 1 250.0863 -1.76
250.1225 C17H16NO+ 1 250.1226 -0.69
251.1547 C17H19N2+ 1 251.1543 1.67
252.1018 C16H14NO2+ 1 252.1019 -0.52
260.1067 C18H14NO+ 1 260.107 -1.12
264.1381 C18H18NO+ 1 264.1383 -0.72
278.1172 C18H16NO2+ 1 278.1176 -1.42
292.1334 C19H18NO2+ 1 292.1332 0.54
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
68.0494 2932.9 2
79.0543 2405.1 1
81.0336 1382.5 1
81.0699 8274.2 6
82.0649 1616.8 1
83.0126 1682.1 1
84.0808 4010 3
91.0541 1937.2 1
95.0492 4075.5 3
105.0696 2412 1
107.049 3543.4 2
108.0807 18757.2 14
109.0281 4140 3
109.0648 4074.7 3
115.0545 1823.5 1
117.0698 27963.5 20
118.0649 1637.8 1
120.0806 1966.9 1
121.065 2081.1 1
124.0392 20959.2 15
129.0699 2493.2 1
130.065 17171.5 12
132.0807 2790.2 2
133.0648 2986 2
134.0959 3406.3 2
135.044 1815.8 1
136.0756 2442.3 1
143.073 16240.6 12
143.0855 2035.8 1
144.0807 1331070.9 999
149.0595 2916.7 2
150.0911 2964.4 2
155.0603 7272.9 5
155.0728 3562 2
156.0807 34742.4 26
157.0883 6912.3 5
158.06 1782.6 1
158.0964 22177.3 16
162.0913 4314.3 3
164.0706 4964.4 3
168.0807 8099.1 6
169.0887 4599 3
170.0963 76110.5 57
171.0909 1376.8 1
178.0862 64493 48
180.0808 5266.7 3
181.089 2462.8 1
182.0963 36987.3 27
184.0994 1862.2 1
190.0862 2690.2 2
194.0961 5804 4
194.1169 2178.8 1
196.1119 6047.6 4
199.1222 2983.8 2
206.0964 6608.2 4
208.0749 2745.8 2
208.0966 3669.7 2
208.1119 4848.1 3
210.0916 4042.2 3
210.1123 15266.4 11
210.1273 1671 1
217.0882 2036.7 1
218.096 2952.7 2
219.1046 1560.8 1
220.112 3387.8 2
222.0913 3738.8 2
222.1121 6863.2 5
222.1278 7486.2 5
224.1068 9504.4 7
232.1119 3856.2 2
234.0916 4569.3 3
234.1275 5238.3 3
235.0986 1474 1
236.1432 2119.9 1
238.0859 1568.1 1
246.1281 1904.9 1
248.1072 1851.4 1
250.0858 1500.5 1
250.1225 8766.2 6
251.1547 3976 2
252.1018 22522.3 16
260.1067 2796.7 2
264.1381 3138.5 2
278.1172 6552.3 4
292.1334 3554.7 2
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