ACCESSION: MSBNK-NaToxAq-NA003686
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0006-0900000000-7f351eb720f978670ad9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.1074 CH13N2+ 1 53.1073 2.3
67.0544 C5H7+ 1 67.0542 2.15
77.0386 C6H5+ 1 77.0386 0.41
79.0542 C6H7+ 1 79.0542 -0.15
80.0495 C5H6N+ 1 80.0495 -0.26
81.0699 C6H9+ 1 81.0699 -0.15
83.0128 C4H3O2+ 1 83.0128 0.32
84.0808 C5H10N+ 1 84.0808 0.17
91.0542 C7H7+ 1 91.0542 -0.21
93.0571 C6H7N+ 1 93.0573 -1.69
93.0699 C7H9+ 1 93.0699 -0.08
95.0491 C6H7O+ 1 95.0491 0
96.081 C6H10N+ 1 96.0808 1.85
103.0542 C8H7+ 1 103.0542 -0.62
104.0495 C7H6N+ 1 104.0495 0.29
105.0447 C6H5N2+ 1 105.0447 -0.55
105.0698 C8H9+ 1 105.0699 -0.75
106.0651 C7H8N+ 1 106.0651 -0.06
107.0493 C7H7O+ 1 107.0491 1.36
108.0807 C7H10N+ 1 108.0808 -0.53
109.0286 C6H5O2+ 1 109.0284 1.71
109.0649 C7H9O+ 1 109.0648 0.79
115.0542 C9H7+ 1 115.0542 -0.35
116.0494 C8H6N+ 1 116.0495 -1.04
116.0576 C4H8N2O2+ 1 116.058 -3.41
116.062 C9H8+ 1 116.0621 -0.21
117.0573 C8H7N+ 1 117.0573 -0.3
117.0698 C9H9+ 1 117.0699 -0.52
118.065 C8H8N+ 1 118.0651 -0.75
118.0733 C4H10N2O2+ 1 118.0737 -3.34
121.0647 C8H9O+ 1 121.0648 -0.59
122.0237 C6H4NO2+ 1 122.0237 0.46
124.0393 C6H6NO2+ 1 124.0393 0.35
127.0542 C10H7+ 1 127.0542 -0.6
128.0495 C9H6N+ 1 128.0495 -0.15
128.0621 C10H8+ 1 128.0621 0.3
129.0573 C9H7N+ 1 129.0573 -0.14
129.0698 C10H9+ 1 129.0699 -0.4
130.0651 C9H8N+ 1 130.0651 -0.37
131.0727 C9H9N+ 1 131.073 -1.65
134.0597 C8H8NO+ 1 134.06 -2.67
134.0963 C9H12N+ 1 134.0964 -0.91
136.076 C8H10NO+ 1 136.0757 1.97
142.0652 C10H8N+ 1 142.0651 0.39
142.0783 C11H10+ 1 142.0777 4.13
143.0729 C10H9N+ 1 143.073 -0.05
144.0807 C10H10N+ 1 144.0808 -0.59
145.0648 C10H9O+ 1 145.0648 -0.23
146.0601 C9H8NO+ 1 146.06 0.2
153.0703 C12H9+ 1 153.0699 2.84
154.065 C11H8N+ 1 154.0651 -0.54
155.0603 C10H7N2+ 1 155.0604 -0.23
155.0728 C11H9N+ 1 155.073 -1.13
156.0807 C11H10N+ 1 156.0808 -0.64
157.0883 C11H11N+ 1 157.0886 -2.1
158.0603 C10H8NO+ 1 158.06 1.34
158.0962 C11H12N+ 1 158.0964 -1.22
165.0698 C13H9+ 1 165.0699 -0.59
167.0731 C12H9N+ 1 167.073 0.97
168.0807 C12H10N+ 1 168.0808 -0.67
169.0884 C12H11N+ 1 169.0886 -1.48
170.0964 C12H12N+ 1 170.0964 -0.31
178.0864 C10H12NO2+ 1 178.0863 0.72
179.0858 C14H11+ 1 179.0855 1.44
180.0807 C13H10N+ 1 180.0808 -0.42
181.0886 C13H11N+ 1 181.0886 -0.16
182.0964 C13H12N+ 1 182.0964 -0.25
191.073 C14H9N+ 1 191.073 0.12
192.0808 C14H10N+ 1 192.0808 0.19
193.0885 C14H11N+ 1 193.0886 -0.69
194.0963 C14H12N+ 1 194.0964 -0.45
204.0806 C15H10N+ 1 204.0808 -1.02
205.0883 C15H11N+ 1 205.0886 -1.62
206.0963 C15H12N+ 1 206.0964 -0.58
207.1045 C15H13N+ 1 207.1043 1.4
208.076 C14H10NO+ 1 208.0757 1.43
208.1122 C15H14N+ 1 208.1121 0.73
210.0911 C14H12NO+ 1 210.0913 -1
216.0816 C16H10N+ 1 216.0808 3.88
217.0883 C16H11N+ 1 217.0886 -1.49
218.0965 C16H12N+ 1 218.0964 0.26
219.1037 C16H13N+ 1 219.1043 -2.6
220.0754 C15H10NO+ 1 220.0757 -1.16
220.1114 C16H14N+ 1 220.1121 -3.28
230.096 C17H12N+ 1 230.0964 -1.8
231.1041 C17H13N+ 1 231.1043 -0.67
232.1111 C17H14N+ 1 232.1121 -4.42
233.0834 C16H11NO+ 1 233.0835 -0.57
234.0918 C16H12NO+ 1 234.0913 1.84
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
53.1074 1377.2 2
67.0544 2374.7 3
77.0386 9033.8 13
79.0542 9768.9 14
80.0495 2078.9 3
81.0699 7533.7 11
83.0128 4532.3 6
84.0808 1848.1 2
91.0542 35469.2 53
93.0571 2472.5 3
93.0699 3522.3 5
95.0491 4681.8 7
96.081 1766.9 2
103.0542 19290.8 29
104.0495 2926.8 4
105.0447 7420.3 11
105.0698 5368.7 8
106.0651 1908.8 2
107.0493 4023.4 6
108.0807 10115.1 15
109.0286 3416.8 5
109.0649 2709.2 4
115.0542 80474.3 122
116.0494 9644.7 14
116.0576 2435.1 3
116.062 4575.8 6
117.0573 42759.9 64
117.0698 199000 301
118.065 12980.4 19
118.0733 8586.4 13
121.0647 2246.2 3
122.0237 2446.9 3
124.0393 10339 15
127.0542 12681.6 19
128.0495 23136 35
128.0621 26633.6 40
129.0573 5396.6 8
129.0698 25815.8 39
130.0651 43348.1 65
131.0727 4598.7 6
134.0597 1901.1 2
134.0963 2046.8 3
136.076 2056 3
142.0652 11355.8 17
142.0783 1562.4 2
143.0729 200973.5 304
144.0807 658614.2 999
145.0648 6329.4 9
146.0601 5252.1 7
153.0703 3107.4 4
154.065 21067.1 31
155.0603 97150.2 147
155.0728 37337.2 56
156.0807 34651 52
157.0883 10185.3 15
158.0603 1775.1 2
158.0962 6727 10
165.0698 4809.8 7
167.0731 43323.4 65
168.0807 45446.3 68
169.0884 7542.3 11
170.0964 23622.4 35
178.0864 1593.3 2
179.0858 1322.2 2
180.0807 30289.8 45
181.0886 13037.4 19
182.0964 19214.8 29
191.073 5343.3 8
192.0808 6215 9
193.0885 7498.2 11
194.0963 13557.2 20
204.0806 11800.9 17
205.0883 6218.5 9
206.0963 11982.6 18
207.1045 4175.5 6
208.076 2039 3
208.1122 3111 4
210.0911 1470.7 2
216.0816 1749.5 2
217.0883 9971 15
218.0965 10339.8 15
219.1037 2328.6 3
220.0754 3578.9 5
220.1114 3274.8 4
230.096 6460 9
231.1041 2538.5 3
232.1111 1544.3 2
233.0834 1838 2
234.0918 4099.8 6
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