ACCESSION: MSBNK-NaToxAq-NA003318
RECORD_TITLE: Ajmalicine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 7.532 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$SPLASH: splash10-0006-0900000000-f35c02c787c961cc058f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.67
79.0542 C6H7+ 1 79.0542 -0.65
81.0698 C6H9+ 1 81.0699 -0.99
82.0651 C5H8N+ 1 82.0651 -0.05
83.0128 C4H3O2+ 1 83.0128 0.73
84.0807 C5H10N+ 1 84.0808 -1.05
91.0542 C7H7+ 1 91.0542 -0.64
93.0697 C7H9+ 1 93.0699 -1.56
95.0491 C6H7O+ 1 95.0491 -0.34
96.0808 C6H10N+ 1 96.0808 0.23
103.0542 C8H7+ 1 103.0542 -0.54
105.0698 C8H9+ 1 105.0699 -0.59
106.0653 C7H8N+ 1 106.0651 1.17
107.049 C7H7O+ 1 107.0491 -1.13
108.0807 C7H10N+ 1 108.0808 -0.74
109.0284 C6H5O2+ 1 109.0284 -0.32
109.0647 C7H9O+ 1 109.0648 -1.03
115.0541 C9H7+ 1 115.0542 -0.74
116.0494 C8H6N+ 1 116.0495 -0.96
117.0572 C8H7N+ 1 117.0573 -0.74
117.0698 C9H9+ 1 117.0699 -0.77
118.065 C8H8N+ 1 118.0651 -0.85
120.0809 C8H10N+ 1 120.0808 0.77
121.0647 C8H9O+ 1 121.0648 -0.57
122.096 C8H12N+ 1 122.0964 -3.6
124.0392 C6H6NO2+ 1 124.0393 -0.56
127.0541 C10H7+ 1 127.0542 -0.95
128.0493 C9H6N+ 1 128.0495 -1.34
128.062 C10H8+ 1 128.0621 -0.65
129.0574 C9H7N+ 1 129.0573 0.45
129.0698 C10H9+ 1 129.0699 -0.52
130.065 C9H8N+ 1 130.0651 -0.73
131.073 C9H9N+ 1 131.073 0.44
132.0808 C9H10N+ 1 132.0808 -0.14
133.065 C9H9O+ 1 133.0648 1.74
134.0965 C9H12N+ 1 134.0964 0.43
135.044 C8H7O2+ 1 135.0441 -0.14
136.0755 C8H10NO+ 1 136.0757 -1.75
142.0651 C10H8N+ 1 142.0651 -0.17
143.0729 C10H9N+ 1 143.073 -0.08
143.0856 C11H11+ 1 143.0855 0.54
144.0806 C10H10N+ 1 144.0808 -0.93
145.0646 C10H9O+ 1 145.0648 -1.52
146.0597 C9H8NO+ 1 146.06 -2.13
146.0967 C10H12N+ 1 146.0964 1.57
149.0592 C9H9O2+ 1 149.0597 -3.3
150.0908 C9H12NO+ 1 150.0913 -3.33
153.0701 C12H9+ 1 153.0699 1.32
154.0649 C11H8N+ 1 154.0651 -1.45
155.0603 C10H7N2+ 1 155.0604 -0.64
155.0727 C11H9N+ 1 155.073 -1.45
156.0806 C11H10N+ 1 156.0808 -1.15
157.0883 C11H11N+ 1 157.0886 -1.93
158.0604 C10H8NO+ 1 158.06 2.57
158.0963 C11H12N+ 1 158.0964 -0.86
162.0915 C10H12NO+ 1 162.0913 0.8
164.0711 C9H10NO2+ 1 164.0706 2.89
167.0734 C12H9N+ 1 167.073 2.72
168.0806 C12H10N+ 1 168.0808 -0.93
169.0883 C12H11N+ 1 169.0886 -1.74
170.0963 C12H12N+ 1 170.0964 -0.83
178.0861 C10H12NO2+ 1 178.0863 -0.66
179.0858 C14H11+ 1 179.0855 1.35
180.0806 C13H10N+ 1 180.0808 -0.84
181.0885 C13H11N+ 1 181.0886 -0.49
182.0963 C13H12N+ 1 182.0964 -0.82
183.0673 C12H9NO+ 1 183.0679 -3.26
184.0748 C12H10NO+ 1 184.0757 -4.81
191.073 C14H9N+ 1 191.073 0.3
192.0806 C14H10N+ 1 192.0808 -1.05
193.0886 C14H11N+ 1 193.0886 -0.01
194.0963 C14H12N+ 1 194.0964 -0.72
196.0752 C13H10NO+ 1 196.0757 -2.53
196.1119 C14H14N+ 1 196.1121 -0.79
204.0803 C15H10N+ 1 204.0808 -2.12
205.0886 C15H11N+ 1 205.0886 -0.11
206.0963 C15H12N+ 1 206.0964 -0.85
207.1047 C15H13N+ 1 207.1043 2.39
208.0756 C14H10NO+ 1 208.0757 -0.44
208.1117 C15H14N+ 1 208.1121 -1.58
209.0837 C14H11NO+ 1 209.0835 0.72
210.0916 C14H12NO+ 1 210.0913 1.44
217.0882 C16H11N+ 1 217.0886 -1.98
218.0965 C16H12N+ 1 218.0964 0.34
219.105 C16H13N+ 1 219.1043 3.61
220.0753 C15H10NO+ 1 220.0757 -1.78
220.112 C16H14N+ 1 220.1121 -0.5
222.0916 C15H12NO+ 1 222.0913 1.05
222.1276 C16H16N+ 1 222.1277 -0.78
224.1065 C15H14NO+ 1 224.107 -2.3
230.0964 C17H12N+ 1 230.0964 -0.11
231.1047 C17H13N+ 1 231.1043 1.87
232.1122 C17H14N+ 1 232.1121 0.36
233.0832 C16H11NO+ 1 233.0835 -1.38
234.091 C16H12NO+ 1 234.0913 -1.43
234.1274 C17H16N+ 1 234.1277 -1.41
235.0995 C16H13NO+ 1 235.0992 1.37
248.1074 C17H14NO+ 1 248.107 1.62
250.1215 C17H16NO+ 1 250.1226 -4.54
252.1011 C16H14NO2+ 1 252.1019 -3.18
260.108 C18H14NO+ 1 260.107 3.81
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
77.0386 5001.2 4
79.0542 8201.4 7
81.0698 12017.7 11
82.0651 1985.2 1
83.0128 3446.2 3
84.0807 2362 2
91.0542 14352.5 13
93.0697 2688.5 2
95.0491 5565.6 5
96.0808 2480.4 2
103.0542 8170.8 7
105.0698 6251.9 6
106.0653 1737.9 1
107.049 5632.3 5
108.0807 18286.8 17
109.0284 5199.7 5
109.0647 4192.5 4
115.0541 25610.7 24
116.0494 5270.4 5
117.0572 15834.3 15
117.0698 140377.4 136
118.065 8480.1 8
120.0809 2260 2
121.0647 3034.8 2
122.096 1843.7 1
124.0392 20575 20
127.0541 3095.9 3
128.0493 9143.4 8
128.062 10668.9 10
129.0574 2281.9 2
129.0698 18749.6 18
130.065 27530 26
131.073 3996.5 3
132.0808 3324.4 3
133.065 1979.7 1
134.0965 3499.1 3
135.044 2427.9 2
136.0755 2430.3 2
142.0651 4359.9 4
143.0729 102168.2 99
143.0856 9629.6 9
144.0806 1025751.2 999
145.0646 3813.1 3
146.0597 3175.7 3
146.0967 1659.9 1
149.0592 1499.7 1
150.0908 2254.1 2
153.0701 2629.4 2
154.0649 7998.8 7
155.0603 64141.3 62
155.0727 24182.5 23
156.0806 36678.1 35
157.0883 13245.2 12
158.0604 1620.6 1
158.0963 15828.1 15
162.0915 3140.7 3
164.0711 2044.9 1
167.0734 18054.5 17
168.0806 32085.1 31
169.0883 9598.4 9
170.0963 56081.1 54
178.0861 8487.6 8
179.0858 1674 1
180.0806 19545.7 19
181.0885 10149.3 9
182.0963 34563.3 33
183.0673 1262.1 1
184.0748 1170.2 1
191.073 3900.3 3
192.0806 5490 5
193.0886 5056.1 4
194.0963 11836.7 11
196.0752 1475.8 1
196.1119 4509.5 4
204.0803 6718.5 6
205.0886 4300.4 4
206.0963 11121.3 10
207.1047 4237.2 4
208.0756 2875.5 2
208.1117 3689.7 3
209.0837 1869.5 1
210.0916 3224.7 3
217.0882 7033.8 6
218.0965 5815.3 5
219.105 2492.9 2
220.0753 2839.7 2
220.112 3411.2 3
222.0916 1501.2 1
222.1276 4091.5 3
224.1065 1919.5 1
230.0964 3462 3
231.1047 4042.1 3
232.1122 3877.4 3
233.0832 2065 2
234.091 3781.6 3
234.1274 2358.9 2
235.0995 1401.3 1
248.1074 1428.2 1
250.1215 2080.4 2
252.1011 1641.6 1
260.108 1432.1 1
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