ACCESSION: MSBNK-NaToxAq-NA003685
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0006-0900000000-b05f6253df1642e1274c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.89
77.0386 C6H5+ 1 77.0386 0.91
79.0542 C6H7+ 1 79.0542 -0.06
80.0494 C5H6N+ 1 80.0495 -0.35
81.0699 C6H9+ 1 81.0699 0.04
82.065 C5H8N+ 1 82.0651 -1.29
83.0129 C4H3O2+ 1 83.0128 1.6
91.0542 C7H7+ 1 91.0542 -0.21
93.0575 C6H7N+ 1 93.0573 2
93.0699 C7H9+ 1 93.0699 0.42
95.0491 C6H7O+ 1 95.0491 -0.8
96.0807 C6H10N+ 1 96.0808 -1.16
103.0542 C8H7+ 1 103.0542 0.04
104.0493 C7H6N+ 1 104.0495 -1.39
105.0448 C6H5N2+ 1 105.0447 0.25
105.0698 C8H9+ 1 105.0699 -0.75
106.0652 C7H8N+ 1 106.0651 0.52
107.049 C7H7O+ 1 107.0491 -1
108.0808 C7H10N+ 1 108.0808 0.17
109.0283 C6H5O2+ 1 109.0284 -0.88
109.0647 C7H9O+ 1 109.0648 -0.4
115.0542 C9H7+ 1 115.0542 -0.15
116.0495 C8H6N+ 1 116.0495 0.15
116.0575 C4H8N2O2+ 1 116.058 -4.33
116.062 C9H8+ 1 116.0621 -0.08
117.0573 C8H7N+ 1 117.0573 0.02
117.0699 C9H9+ 1 117.0699 -0.2
118.0651 C8H8N+ 1 118.0651 -0.29
118.0732 C4H10N2O2+ 1 118.0737 -3.79
119.0731 C8H9N+ 1 119.073 1.07
120.0808 C8H10N+ 1 120.0808 0.11
121.0645 C8H9O+ 1 121.0648 -2.16
122.0236 C6H4NO2+ 1 122.0237 -0.23
124.0394 C6H6NO2+ 1 124.0393 0.41
127.0542 C10H7+ 1 127.0542 0
128.0494 C9H6N+ 1 128.0495 -0.63
128.0621 C10H8+ 1 128.0621 0.07
129.057 C9H7N+ 1 129.0573 -2.04
129.0699 C10H9+ 1 129.0699 0.31
130.0651 C9H8N+ 1 130.0651 -0.25
131.0727 C9H9N+ 1 131.073 -1.99
132.0807 C9H10N+ 1 132.0808 -0.82
133.0646 C9H9O+ 1 133.0648 -1.34
134.06 C8H8NO+ 1 134.06 -0.28
134.097 C9H12N+ 1 134.0964 4.09
135.0441 C8H7O2+ 1 135.0441 0.11
141.0701 C11H9+ 1 141.0699 1.24
142.0653 C10H8N+ 1 142.0651 0.93
143.073 C10H9N+ 1 143.073 0.38
144.0807 C10H10N+ 1 144.0808 -0.37
145.0647 C10H9O+ 1 145.0648 -0.55
146.0599 C9H8NO+ 1 146.06 -0.64
148.0757 C9H10NO+ 1 148.0757 -0.13
153.0698 C12H9+ 1 153.0699 -0.35
154.0652 C11H8N+ 1 154.0651 0.45
155.0604 C10H7N2+ 1 155.0604 0.27
155.0729 C11H9N+ 1 155.073 -0.64
156.0807 C11H10N+ 1 156.0808 -0.54
157.0886 C11H11N+ 1 157.0886 0.04
158.0604 C10H8NO+ 1 158.06 2.4
158.0963 C11H12N+ 1 158.0964 -0.65
162.091 C10H12NO+ 1 162.0913 -1.92
165.07 C13H9+ 1 165.0699 0.8
167.0732 C12H9N+ 1 167.073 1.25
168.0807 C12H10N+ 1 168.0808 -0.58
169.0884 C12H11N+ 1 169.0886 -1.48
170.0964 C12H12N+ 1 170.0964 -0.31
178.0775 C14H10+ 1 178.0777 -1.2
178.0862 C10H12NO2+ 1 178.0863 -0.39
180.0808 C13H10N+ 1 180.0808 0.09
181.0886 C13H11N+ 1 181.0886 0.09
182.0964 C13H12N+ 1 182.0964 -0.25
183.0916 C12H11N2+ 1 183.0917 -0.15
184.0988 C12H12N2+ 1 184.0995 -3.97
191.0728 C14H9N+ 1 191.073 -0.6
192.0807 C14H10N+ 1 192.0808 -0.53
193.0887 C14H11N+ 1 193.0886 0.34
194.0963 C14H12N+ 1 194.0964 -0.69
196.0753 C13H10NO+ 1 196.0757 -2.2
196.1113 C14H14N+ 1 196.1121 -4.11
204.081 C15H10N+ 1 204.0808 1.07
205.089 C15H11N+ 1 205.0886 1.88
206.0963 C15H12N+ 1 206.0964 -0.73
207.1046 C15H13N+ 1 207.1043 1.47
208.0755 C14H10NO+ 1 208.0757 -1.07
208.1125 C15H14N+ 1 208.1121 1.83
217.0885 C16H11N+ 1 217.0886 -0.5
218.0964 C16H12N+ 1 218.0964 -0.08
220.0751 C15H10NO+ 1 220.0757 -2.9
220.1128 C16H14N+ 1 220.1121 3.51
221.084 C15H11NO+ 1 221.0835 2.15
222.0908 C15H12NO+ 1 222.0913 -2.47
224.1071 C15H14NO+ 1 224.107 0.4
230.0969 C17H12N+ 1 230.0964 1.85
231.1045 C17H13N+ 1 231.1043 1.04
232.1127 C17H14N+ 1 232.1121 2.62
234.0913 C16H12NO+ 1 234.0913 -0.05
246.0906 C17H12NO+ 1 246.0913 -2.85
248.1068 C17H14NO+ 1 248.107 -0.91
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
56.0493 1196.3 1
77.0386 7085.5 8
79.0542 12797.8 14
80.0494 2303.1 2
81.0699 12709 14
82.065 1759.9 2
83.0129 4563.2 5
91.0542 29450.7 34
93.0575 2616.9 3
93.0699 2220.4 2
95.0491 6075.5 7
96.0807 1948.6 2
103.0542 17354.2 20
104.0493 2873 3
105.0448 4520.8 5
105.0698 7665 8
106.0652 2878.2 3
107.049 4329.8 5
108.0808 12631.8 14
109.0283 4491.2 5
109.0647 3007.6 3
115.0542 64772 75
116.0495 6498.9 7
116.0575 2483.2 2
116.062 3795.1 4
117.0573 34224.8 39
117.0699 208394.1 242
118.0651 10803.5 12
118.0732 11587.3 13
119.0731 2233 2
120.0808 2019.5 2
121.0645 3646.6 4
122.0236 2579.7 3
124.0394 14024.9 16
127.0542 8759.7 10
128.0494 19418.4 22
128.0621 22143.5 25
129.057 3643.7 4
129.0699 27149.1 31
130.0651 43502.4 50
131.0727 6508.5 7
132.0807 3420.2 3
133.0646 1879 2
134.06 1823.2 2
134.097 2763.3 3
135.0441 1471.5 1
141.0701 1639.5 1
142.0653 10675.1 12
143.073 186903.2 217
144.0807 858402.6 999
145.0647 6398.1 7
146.0599 4739.7 5
148.0757 1631.8 1
153.0698 2651 3
154.0652 21866.1 25
155.0604 95899.8 111
155.0729 34481.9 40
156.0807 39077.2 45
157.0886 16434.5 19
158.0604 1899.2 2
158.0963 9627.6 11
162.091 1722.5 2
165.07 3731 4
167.0732 36023.2 41
168.0807 47402.3 55
169.0884 7486.5 8
170.0964 35625.4 41
178.0775 1539.7 1
178.0862 3208 3
180.0808 27436.2 31
181.0886 15698.4 18
182.0964 24907.5 28
183.0916 1826.6 2
184.0988 1403.6 1
191.0728 5637.6 6
192.0807 10147.6 11
193.0887 7862 9
194.0963 12287.5 14
196.0753 2377.8 2
196.1113 1498.5 1
204.081 11549 13
205.089 6923.6 8
206.0963 12114.1 14
207.1046 4372.8 5
208.0755 2253.6 2
208.1125 3140.2 3
217.0885 11620.9 13
218.0964 9708.2 11
220.0751 3307.9 3
220.1128 4305.1 5
221.084 1774.9 2
222.0908 1696.1 1
224.1071 1470.9 1
230.0969 5023.7 5
231.1045 4657.9 5
232.1127 1982.5 2
234.0913 4817.3 5
246.0906 2063.4 2
248.1068 1403.6 1
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