ACCESSION: MSBNK-NaToxAq-NA003317
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0006-0900000000-2b9b03fbc2b295b8c7bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0492 C4H6N+ 1 68.0495 -4.49
77.0386 C6H5+ 1 77.0386 0.87
79.0542 C6H7+ 1 79.0542 -0.27
81.0333 C5H5O+ 1 81.0335 -2.95
81.0698 C6H9+ 1 81.0699 -0.8
82.0652 C5H8N+ 1 82.0651 0.6
83.0126 C4H3O2+ 1 83.0128 -1.39
84.0808 C5H10N+ 1 84.0808 0.13
91.0542 C7H7+ 1 91.0542 -0.8
93.0699 C7H9+ 1 93.0699 0.57
95.0491 C6H7O+ 1 95.0491 -0.58
96.0808 C6H10N+ 1 96.0808 -0.17
103.054 C8H7+ 1 103.0542 -1.87
105.0697 C8H9+ 1 105.0699 -1.9
107.049 C7H7O+ 1 107.0491 -1.56
108.0807 C7H10N+ 1 108.0808 -0.88
109.0281 C6H5O2+ 1 109.0284 -2.77
109.0649 C7H9O+ 1 109.0648 1.42
115.0541 C9H7+ 1 115.0542 -0.94
116.0493 C8H6N+ 1 116.0495 -1.81
117.0572 C8H7N+ 1 117.0573 -1.07
117.0698 C9H9+ 1 117.0699 -0.9
118.0651 C8H8N+ 1 118.0651 -0.21
118.0732 C4H10N2O2+ 1 118.0737 -4.41
120.0807 C8H10N+ 1 120.0808 -0.31
121.0646 C8H9O+ 1 121.0648 -1.83
124.0392 C6H6NO2+ 1 124.0393 -1.05
127.0541 C10H7+ 1 127.0542 -1.07
128.0495 C9H6N+ 1 128.0495 0.09
128.0618 C10H8+ 1 128.0621 -1.72
129.0698 C10H9+ 1 129.0699 -0.52
130.065 C9H8N+ 1 130.0651 -0.85
131.0728 C9H9N+ 1 131.073 -0.96
132.0807 C9H10N+ 1 132.0808 -0.72
133.0649 C9H9O+ 1 133.0648 0.83
134.0964 C9H12N+ 1 134.0964 -0.25
135.044 C8H7O2+ 1 135.0441 -0.37
136.0757 C8H10NO+ 1 136.0757 0.38
142.0651 C10H8N+ 1 142.0651 -0.39
143.0729 C10H9N+ 1 143.073 -0.5
143.0855 C11H11+ 1 143.0855 -0.42
144.0806 C10H10N+ 1 144.0808 -1.04
145.0648 C10H9O+ 1 145.0648 0.26
146.0598 C9H8NO+ 1 146.06 -1.61
149.0591 C9H9O2+ 1 149.0597 -4.22
150.091 C9H12NO+ 1 150.0913 -2.11
153.0702 C12H9+ 1 153.0699 1.91
154.065 C11H8N+ 1 154.0651 -1.06
155.0602 C10H7N2+ 1 155.0604 -1.04
155.0728 C11H9N+ 1 155.073 -1.25
156.0806 C11H10N+ 1 156.0808 -1.15
157.0884 C11H11N+ 1 157.0886 -1.54
158.0601 C10H8NO+ 1 158.06 0.45
158.0963 C11H12N+ 1 158.0964 -0.96
162.0915 C10H12NO+ 1 162.0913 0.9
164.0705 C9H10NO2+ 1 164.0706 -0.64
167.0736 C12H9N+ 1 167.073 4
168.0806 C12H10N+ 1 168.0808 -0.93
169.0885 C12H11N+ 1 169.0886 -0.83
170.0963 C12H12N+ 1 170.0964 -0.92
178.0862 C10H12NO2+ 1 178.0863 -0.49
179.086 C14H11+ 1 179.0855 2.72
180.0807 C13H10N+ 1 180.0808 -0.67
181.0886 C13H11N+ 1 181.0886 0.18
182.0962 C13H12N+ 1 182.0964 -1.15
184.0752 C12H10NO+ 1 184.0757 -2.9
184.0996 C12H12N2+ 1 184.0995 0.55
191.0723 C14H9N+ 1 191.073 -3.46
192.0804 C14H10N+ 1 192.0808 -1.92
193.0889 C14H11N+ 1 193.0886 1.64
194.0963 C14H12N+ 1 194.0964 -0.72
196.1117 C14H14N+ 1 196.1121 -1.72
204.0806 C15H10N+ 1 204.0808 -1.08
205.088 C15H11N+ 1 205.0886 -2.86
206.0961 C15H12N+ 1 206.0964 -1.44
207.1043 C15H13N+ 1 207.1043 0.03
208.0763 C14H10NO+ 1 208.0757 3.08
208.1118 C15H14N+ 1 208.1121 -1.14
209.0838 C14H11NO+ 1 209.0835 1.24
210.0911 C14H12NO+ 1 210.0913 -1.24
217.0882 C16H11N+ 1 217.0886 -1.84
218.0965 C16H12N+ 1 218.0964 0.41
219.1039 C16H13N+ 1 219.1043 -1.55
220.0751 C15H10NO+ 1 220.0757 -2.54
220.112 C16H14N+ 1 220.1121 -0.29
221.0841 C15H11NO+ 1 221.0835 2.51
222.0914 C15H12NO+ 1 222.0913 0.36
222.1277 C16H16N+ 1 222.1277 -0.23
224.1062 C15H14NO+ 1 224.107 -3.53
231.1036 C17H13N+ 1 231.1043 -3.01
232.1118 C17H14N+ 1 232.1121 -1.02
233.0834 C16H11NO+ 1 233.0835 -0.52
234.091 C16H12NO+ 1 234.0913 -1.43
234.1273 C17H16N+ 1 234.1277 -1.67
250.1224 C17H16NO+ 1 250.1226 -1.06
252.1013 C16H14NO2+ 1 252.1019 -2.45
260.1072 C18H14NO+ 1 260.107 0.88
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
68.0492 1459.2 1
77.0386 1847.9 1
79.0542 8454.1 6
81.0333 1589.2 1
81.0698 10647.2 7
82.0652 2094 1
83.0126 4140.7 3
84.0808 4220.9 3
91.0542 11245 8
93.0699 2465.8 1
95.0491 5989.5 4
96.0808 1737.6 1
103.054 5626.9 4
105.0697 4618.3 3
107.049 3987.3 2
108.0807 21891.9 15
109.0281 8141.3 5
109.0649 3821.4 2
115.0541 18714.1 13
116.0493 2568.7 1
117.0572 9664.7 7
117.0698 123918.7 90
118.0651 7826.2 5
118.0732 5965.1 4
120.0807 2725.3 1
121.0646 5061.9 3
124.0392 29587.6 21
127.0541 3176.2 2
128.0495 6149.9 4
128.0618 8209.8 5
129.0698 14733 10
130.065 29461.5 21
131.0728 4566.5 3
132.0807 3321.8 2
133.0649 2768.4 2
134.0964 4743.2 3
135.044 2937.3 2
136.0757 2170.4 1
142.0651 3997.3 2
143.0729 84037.6 61
143.0855 7346.6 5
144.0806 1371039.9 999
145.0648 2877.3 2
146.0598 3395.2 2
149.0591 1972.5 1
150.091 2996.4 2
153.0702 2524.7 1
154.065 4645.5 3
155.0602 52346.3 38
155.0728 22920.7 16
156.0806 40790.6 29
157.0884 17659 12
158.0601 2420.1 1
158.0963 20662.8 15
162.0915 4685.1 3
164.0705 2014.7 1
167.0736 12655.1 9
168.0806 31938.4 23
169.0885 10392.3 7
170.0963 79054.6 57
178.0862 21229.7 15
179.086 1933.7 1
180.0807 16288.7 11
181.0886 10923.7 7
182.0962 45220 32
184.0752 2317.9 1
184.0996 2026.9 1
191.0723 2340.2 1
192.0804 5315.8 3
193.0889 4671.3 3
194.0963 13815.7 10
196.1117 5661.1 4
204.0806 3820.1 2
205.088 4845.5 3
206.0961 11794.1 8
207.1043 5977.3 4
208.0763 2567 1
208.1118 5749.1 4
209.0838 2381.7 1
210.0911 5967.1 4
217.0882 6593.1 4
218.0965 6158.9 4
219.1039 3123.3 2
220.0751 3390.4 2
220.112 4542.4 3
221.0841 1774.1 1
222.0914 3154.1 2
222.1277 6240 4
224.1062 4037.4 2
231.1036 5031.3 3
232.1118 5235.7 3
233.0834 2081 1
234.091 7425.6 5
234.1273 3594.1 2
250.1224 2256.6 1
252.1013 3019.9 2
260.1072 3130.7 2
//
