ACCESSION: MSBNK-NaToxAq-NA003316
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0006-0900000000-1f072f58457e064a6311
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.44
77.0386 C6H5+ 1 77.0386 0.27
79.0542 C6H7+ 1 79.0542 -0.56
81.0699 C6H9+ 1 81.0699 0.05
82.0652 C5H8N+ 1 82.0651 0.51
83.0128 C4H3O2+ 1 83.0128 1.09
84.0807 C5H10N+ 1 84.0808 -0.32
91.0542 C7H7+ 1 91.0542 -0.13
95.0492 C6H7O+ 1 95.0491 0.94
103.0544 C8H7+ 1 103.0542 2.13
105.0698 C8H9+ 1 105.0699 -0.81
107.0492 C7H7O+ 1 107.0491 0.08
108.0808 C7H10N+ 1 108.0808 0.1
109.0284 C6H5O2+ 1 109.0284 0.03
109.0648 C7H9O+ 1 109.0648 0.51
115.0542 C9H7+ 1 115.0542 -0.21
116.0492 C8H6N+ 1 116.0495 -2.47
117.0572 C8H7N+ 1 117.0573 -0.94
117.0698 C9H9+ 1 117.0699 -0.25
118.065 C8H8N+ 1 118.0651 -0.79
118.0733 C4H10N2O2+ 1 118.0737 -3.25
119.0494 C8H7O+ 1 119.0491 2.1
120.0808 C8H10N+ 1 120.0808 -0.06
121.0647 C8H9O+ 1 121.0648 -0.82
124.0393 C6H6NO2+ 1 124.0393 0.18
127.0543 C10H7+ 1 127.0542 0.37
128.0495 C9H6N+ 1 128.0495 0.21
128.0621 C10H8+ 1 128.0621 0.07
129.0698 C10H9+ 1 129.0699 -0.4
130.0651 C9H8N+ 1 130.0651 -0.02
131.0729 C9H9N+ 1 131.073 -0.14
132.0807 C9H10N+ 1 132.0808 -0.6
133.0649 C9H9O+ 1 133.0648 1.05
134.0965 C9H12N+ 1 134.0964 0.77
135.0444 C8H7O2+ 1 135.0441 2.23
136.0755 C8H10NO+ 1 136.0757 -1.64
142.0652 C10H8N+ 1 142.0651 0.58
143.0731 C10H9N+ 1 143.073 0.88
143.0856 C11H11+ 1 143.0855 0.76
144.0807 C10H10N+ 1 144.0808 -0.29
146.0599 C9H8NO+ 1 146.06 -0.87
146.0957 C10H12N+ 1 146.0964 -4.9
149.0595 C9H9O2+ 1 149.0597 -1.66
150.091 C9H12NO+ 1 150.0913 -2.31
154.0651 C11H8N+ 1 154.0651 -0.36
155.0604 C10H7N2+ 1 155.0604 -0.15
155.0728 C11H9N+ 1 155.073 -0.86
156.0807 C11H10N+ 1 156.0808 -0.66
157.0885 C11H11N+ 1 157.0886 -0.86
158.06 C10H8NO+ 1 158.06 -0.13
158.0964 C11H12N+ 1 158.0964 -0.09
162.091 C10H12NO+ 1 162.0913 -1.83
164.0707 C9H10NO2+ 1 164.0706 0.29
168.0807 C12H10N+ 1 168.0808 -0.39
169.0887 C12H11N+ 1 169.0886 0.61
170.0964 C12H12N+ 1 170.0964 -0.11
178.0863 C10H12NO2+ 1 178.0863 0.11
180.0808 C13H10N+ 1 180.0808 0.01
181.0887 C13H11N+ 1 181.0886 0.35
182.0964 C13H12N+ 1 182.0964 -0.31
184.0762 C12H10NO+ 1 184.0757 2.82
184.0993 C12H12N2+ 1 184.0995 -1.03
191.0723 C14H9N+ 1 191.073 -3.3
192.0809 C14H10N+ 1 192.0808 0.62
193.089 C14H11N+ 1 193.0886 1.88
194.0964 C14H12N+ 1 194.0964 -0.01
196.1117 C14H14N+ 1 196.1121 -1.88
204.0805 C15H10N+ 1 204.0808 -1.45
205.0889 C15H11N+ 1 205.0886 1.23
206.0964 C15H12N+ 1 206.0964 -0.04
207.1045 C15H13N+ 1 207.1043 1.29
208.0755 C14H10NO+ 1 208.0757 -1.03
208.112 C15H14N+ 1 208.1121 -0.19
210.091 C14H12NO+ 1 210.0913 -1.53
210.1121 C11H16NO3+ 1 210.1125 -1.95
217.0888 C16H11N+ 1 217.0886 1.05
218.0969 C16H12N+ 1 218.0964 2.02
219.1048 C16H13N+ 1 219.1043 2.7
220.0755 C15H10NO+ 1 220.0757 -1.02
220.112 C16H14N+ 1 220.1121 -0.29
222.0923 C15H12NO+ 1 222.0913 4.42
222.1276 C16H16N+ 1 222.1277 -0.64
224.1072 C15H14NO+ 1 224.107 1.1
230.0965 C17H12N+ 1 230.0964 0.29
231.1048 C17H13N+ 1 231.1043 2.47
232.1125 C17H14N+ 1 232.1121 1.74
233.0843 C16H11NO+ 1 233.0835 3.34
234.0913 C16H12NO+ 1 234.0913 0
234.1279 C17H16N+ 1 234.1277 0.68
236.1079 C16H14NO+ 1 236.107 3.69
236.1442 C17H18N+ 1 236.1434 3.65
246.1277 C18H16N+ 1 246.1277 0.09
248.1078 C17H14NO+ 1 248.107 3.34
250.122 C17H16NO+ 1 250.1226 -2.4
252.1017 C16H14NO2+ 1 252.1019 -0.94
260.1072 C18H14NO+ 1 260.107 1
264.1383 C18H18NO+ 1 264.1383 -0.02
278.1164 C18H16NO2+ 1 278.1176 -4.16
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
68.0495 1583.4 1
77.0386 1640.9 1
79.0542 6412.9 4
81.0699 10128.5 6
82.0652 1978.9 1
83.0128 3202.5 2
84.0807 2832.3 1
91.0542 8128.7 5
95.0492 6483.8 4
103.0544 3026.7 2
105.0698 4301.1 2
107.0492 4093.3 2
108.0808 21352.9 14
109.0284 7043.8 4
109.0648 6921.1 4
115.0542 9337.7 6
116.0492 1723 1
117.0572 6297.4 4
117.0698 100088.4 68
118.065 3604 2
118.0733 6032.4 4
119.0494 1611.2 1
120.0808 3702.3 2
121.0647 3286.4 2
124.0393 32863.4 22
127.0543 1949.2 1
128.0495 4067.8 2
128.0621 4793.5 3
129.0698 10380.3 7
130.0651 27243.2 18
131.0729 3833.9 2
132.0807 3383 2
133.0649 4042.7 2
134.0965 4373.2 3
135.0444 1818.6 1
136.0755 2939.4 2
142.0652 2145.3 1
143.0731 57589.6 39
143.0856 6277.1 4
144.0807 1452748.1 999
146.0599 1921.1 1
146.0957 1976.6 1
149.0595 2868.9 1
150.091 3031.5 2
154.0651 4381 3
155.0604 30913.3 21
155.0728 13431.7 9
156.0807 40403.2 27
157.0885 15309.5 10
158.06 2443.8 1
158.0964 24158.6 16
162.091 5448.5 3
164.0707 4250.7 2
168.0807 21902.4 15
169.0887 9156.6 6
170.0964 81672.2 56
178.0863 34187.4 23
180.0808 11883.9 8
181.0887 7941.9 5
182.0964 47066.3 32
184.0762 2116.6 1
184.0993 2439.4 1
191.0723 1982.2 1
192.0809 3814.5 2
193.089 2402.7 1
194.0964 10843.1 7
196.1117 6000.1 4
204.0805 3723.8 2
205.0889 4620.8 3
206.0964 11279.3 7
207.1045 5131.6 3
208.0755 3285.2 2
208.112 6183.9 4
210.091 4347.5 2
210.1121 2831 1
217.0888 5852.5 4
218.0969 4336.8 2
219.1048 3248.2 2
220.0755 2403.1 1
220.112 4481 3
222.0923 2950.9 2
222.1276 7932.7 5
224.1072 7257.1 4
230.0965 2220.4 1
231.1048 3674.5 2
232.1125 5336.7 3
233.0843 2311 1
234.0913 6383.7 4
234.1279 2934 2
236.1079 1839.6 1
236.1442 2471.8 1
246.1277 1970.2 1
248.1078 2215.2 1
250.122 4533.3 3
252.1017 7798.1 5
260.1072 3449.2 2
264.1383 2264.2 1
278.1164 2804.2 1
//
