ACCESSION: MSBNK-NaToxAq-NA003684
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 7.548 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.1858
MS$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$SPLASH: splash10-0006-0900000000-f57597a1178737cbc9b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.91
68.0496 C4H6N+ 1 68.0495 1.15
77.0386 C6H5+ 1 77.0386 0.61
79.0543 C6H7+ 1 79.0542 0.33
80.0494 C5H6N+ 1 80.0495 -0.54
81.0699 C6H9+ 1 81.0699 0.51
82.0652 C5H8N+ 1 82.0651 0.95
83.0128 C4H3O2+ 1 83.0128 0.41
84.0809 C5H10N+ 1 84.0808 1.35
91.0542 C7H7+ 1 91.0542 0.21
93.0573 C6H7N+ 1 93.0573 0.2
93.0699 C7H9+ 1 93.0699 0.09
94.0652 C6H8N+ 1 94.0651 0.35
95.049 C6H7O+ 1 95.0491 -1.12
96.081 C6H10N+ 1 96.0808 1.93
103.0542 C8H7+ 1 103.0542 -0.25
104.0494 C7H6N+ 1 104.0495 -1.02
105.0448 C6H5N2+ 1 105.0447 0.9
105.0698 C8H9+ 1 105.0699 -0.38
106.0651 C7H8N+ 1 106.0651 0.01
107.0492 C7H7O+ 1 107.0491 0.64
108.0808 C7H10N+ 1 108.0808 0.1
109.0286 C6H5O2+ 1 109.0284 1.5
109.0647 C7H9O+ 1 109.0648 -0.68
115.0542 C9H7+ 1 115.0542 0.18
116.0495 C8H6N+ 1 116.0495 0.08
116.0575 C4H8N2O2+ 1 116.058 -4.73
116.0619 C9H8+ 1 116.0621 -1.72
117.0573 C8H7N+ 1 117.0573 0.41
117.0699 C9H9+ 1 117.0699 0
118.0651 C8H8N+ 1 118.0651 0.09
118.0732 C4H10N2O2+ 1 118.0737 -3.98
119.0728 C8H9N+ 1 119.073 -0.86
120.0808 C8H10N+ 1 120.0808 0.49
121.0648 C8H9O+ 1 121.0648 0.36
122.0238 C6H4NO2+ 1 122.0237 1.02
124.0393 C6H6NO2+ 1 124.0393 0.16
127.0542 C10H7+ 1 127.0542 -0.18
128.0495 C9H6N+ 1 128.0495 -0.15
128.0621 C10H8+ 1 128.0621 0.3
129.0571 C9H7N+ 1 129.0573 -1.21
129.0699 C10H9+ 1 129.0699 0.31
130.0651 C9H8N+ 1 130.0651 -0.02
131.0727 C9H9N+ 1 131.073 -2.11
132.0807 C9H10N+ 1 132.0808 -0.94
133.0645 C9H9O+ 1 133.0648 -2.03
134.06 C8H8NO+ 1 134.06 -0.51
134.0964 C9H12N+ 1 134.0964 0.11
135.0443 C8H7O2+ 1 135.0441 1.69
136.0755 C8H10NO+ 1 136.0757 -1.39
142.0653 C10H8N+ 1 142.0651 1.46
143.073 C10H9N+ 1 143.073 0.59
144.0808 C10H10N+ 1 144.0808 -0.16
145.0647 C10H9O+ 1 145.0648 -0.97
146.0599 C9H8NO+ 1 146.06 -0.85
148.076 C9H10NO+ 1 148.0757 2.03
153.0703 C12H9+ 1 153.0699 2.64
154.0651 C11H8N+ 1 154.0651 0.16
155.0604 C10H7N2+ 1 155.0604 0.27
155.0729 C11H9N+ 1 155.073 -0.44
156.0807 C11H10N+ 1 156.0808 -0.44
157.0883 C11H11N+ 1 157.0886 -1.71
158.0601 C10H8NO+ 1 158.06 0.09
158.0964 C11H12N+ 1 158.0964 -0.07
162.0919 C10H12NO+ 1 162.0913 3.26
165.0696 C13H9+ 1 165.0699 -1.88
167.0734 C12H9N+ 1 167.073 2.71
168.0808 C12H10N+ 1 168.0808 -0.13
169.0755 C11H9N2+ 1 169.076 -3.18
169.0882 C12H11N+ 1 169.0886 -2.56
170.0964 C12H12N+ 1 170.0964 -0.04
178.0865 C10H12NO2+ 1 178.0863 1.32
179.0852 C14H11+ 1 179.0855 -1.62
180.0808 C13H10N+ 1 180.0808 -0.08
181.0886 C13H11N+ 1 181.0886 0
182.0963 C13H12N+ 1 182.0964 -0.42
184.0986 C12H12N2+ 1 184.0995 -4.71
191.073 C14H9N+ 1 191.073 0.28
192.0808 C14H10N+ 1 192.0808 0.03
193.0886 C14H11N+ 1 193.0886 -0.21
194.0964 C14H12N+ 1 194.0964 -0.06
196.0756 C13H10NO+ 1 196.0757 -0.26
196.1118 C14H14N+ 1 196.1121 -1.62
204.0809 C15H10N+ 1 204.0808 0.7
205.0887 C15H11N+ 1 205.0886 0.69
206.0965 C15H12N+ 1 206.0964 0.6
207.1046 C15H13N+ 1 207.1043 1.62
208.0762 C14H10NO+ 1 208.0757 2.23
208.1121 C15H14N+ 1 208.1121 0.07
210.0918 C14H12NO+ 1 210.0913 2.34
217.0884 C16H11N+ 1 217.0886 -0.71
218.0969 C16H12N+ 1 218.0964 2.36
219.1051 C16H13N+ 1 219.1043 3.74
220.0761 C15H10NO+ 1 220.0757 1.75
220.1125 C16H14N+ 1 220.1121 2.12
221.0838 C15H11NO+ 1 221.0835 1.39
222.0913 C15H12NO+ 1 222.0913 -0.13
224.1067 C15H14NO+ 1 224.107 -1.1
230.097 C17H12N+ 1 230.0964 2.51
231.1049 C17H13N+ 1 231.1043 2.83
232.1124 C17H14N+ 1 232.1121 1.23
233.0833 C16H11NO+ 1 233.0835 -0.9
234.0921 C16H12NO+ 1 234.0913 3.21
246.0909 C17H12NO+ 1 246.0913 -1.73
248.1073 C17H14NO+ 1 248.107 1.12
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
56.0492 1049.9 1
68.0496 1480.6 1
77.0386 6650.8 6
79.0543 9428.2 9
80.0494 1774.3 1
81.0699 10440.4 10
82.0652 1572.2 1
83.0128 5019.6 5
84.0809 2016.1 2
91.0542 22437 22
93.0573 1805.5 1
93.0699 3803.6 3
94.0652 1535.6 1
95.049 4682.2 4
96.081 1655.9 1
103.0542 13563.3 13
104.0494 1869.5 1
105.0448 2267.2 2
105.0698 6339.9 6
106.0651 2404.1 2
107.0492 5585.2 5
108.0808 16072.2 16
109.0286 4560.8 4
109.0647 3558.2 3
115.0542 43118.6 43
116.0495 5055.6 5
116.0575 2253.9 2
116.0619 3113.5 3
117.0573 27442.7 27
117.0699 190753.1 194
118.0651 10637.1 10
118.0732 14786.4 15
119.0728 1604.2 1
120.0808 2104.7 2
121.0648 4572.2 4
122.0238 2859.3 2
124.0393 19452.5 19
127.0542 7684.8 7
128.0495 16109 16
128.0621 15621.2 15
129.0571 3091 3
129.0699 19961.8 20
130.0651 34342.3 34
131.0727 5082.9 5
132.0807 4085 4
133.0645 1695.9 1
134.06 2214.4 2
134.0964 3136.3 3
135.0443 2291.2 2
136.0755 1387.7 1
142.0653 7938.9 8
143.073 144617.3 147
144.0808 982090.6 999
145.0647 4956.1 5
146.0599 6007.4 6
148.076 1321.9 1
153.0703 2151.3 2
154.0651 14101.6 14
155.0604 81750.4 83
155.0729 30175.1 30
156.0807 37229.8 37
157.0883 13773.7 14
158.0601 2194.5 2
158.0964 13845.8 14
162.0919 1990.7 2
165.0696 2363.1 2
167.0734 24210.1 24
168.0808 37411.2 38
169.0755 2089.9 2
169.0882 8883.6 9
170.0964 47864 48
178.0865 5185.5 5
179.0852 1375.2 1
180.0808 23231.6 23
181.0886 13333.1 13
182.0963 26821 27
184.0986 1678.6 1
191.073 5050.3 5
192.0808 6143.8 6
193.0886 6754.8 6
194.0964 12809.8 13
196.0756 1303.2 1
196.1118 3442.8 3
204.0809 9544.4 9
205.0887 7222.8 7
206.0965 10280.1 10
207.1046 5901.9 6
208.0762 2484.9 2
208.1121 4915.5 5
210.0918 1445.9 1
217.0884 9676.7 9
218.0969 8112.3 8
219.1051 2918.4 2
220.0761 5050.7 5
220.1125 4184.8 4
221.0838 1491.2 1
222.0913 1865.4 1
224.1067 1447 1
230.097 3235.6 3
231.1049 3929.8 3
232.1124 4301.1 4
233.0833 1568 1
234.0921 3676.8 3
246.0909 1282.8 1
248.1073 1827.4 1
//
