ACCESSION: MSBNK-NaToxAq-NA003688
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-00kf-0900000000-8b7bdadad5d02cb76175
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.22
79.0543 C6H7+ 1 79.0542 0.33
80.0495 C5H6N+ 1 80.0495 -0.07
81.07 C6H9+ 1 81.0699 0.98
82.065 C5H8N+ 1 82.0651 -1.75
83.0129 C4H3O2+ 1 83.0128 1.88
91.0542 C7H7+ 1 91.0542 -0.04
93.0573 C6H7N+ 1 93.0573 -0.05
94.0649 C6H8N+ 1 94.0651 -2.57
95.0493 C6H7O+ 1 95.0491 1.45
103.0542 C8H7+ 1 103.0542 -0.03
104.0492 C7H6N+ 1 104.0495 -3.08
105.0448 C6H5N2+ 1 105.0447 0.25
105.07 C8H9+ 1 105.0699 1.14
106.0651 C7H8N+ 1 106.0651 -0.13
107.0489 C7H7O+ 1 107.0491 -2.42
108.0807 C7H10N+ 1 108.0808 -0.25
109.0279 C6H5O2+ 1 109.0284 -4.45
115.0542 C9H7+ 1 115.0542 -0.15
116.0494 C8H6N+ 1 116.0495 -0.78
116.062 C9H8+ 1 116.0621 -0.34
117.0573 C8H7N+ 1 117.0573 0.02
117.0698 C9H9+ 1 117.0699 -0.26
118.0651 C8H8N+ 1 118.0651 -0.49
118.0732 C4H10N2O2+ 1 118.0737 -3.92
119.0727 C8H9N+ 1 119.073 -2.07
122.0238 C6H4NO2+ 1 122.0237 1.15
124.0395 C6H6NO2+ 1 124.0393 1.21
127.0542 C10H7+ 1 127.0542 0
128.0495 C9H6N+ 1 128.0495 -0.15
128.0621 C10H8+ 1 128.0621 0.18
129.0572 C9H7N+ 1 129.0573 -0.62
129.0698 C10H9+ 1 129.0699 -0.4
130.0651 C9H8N+ 1 130.0651 -0.14
131.0728 C9H9N+ 1 131.073 -0.95
132.0806 C9H10N+ 1 132.0808 -1.4
134.0605 C8H8NO+ 1 134.06 3.59
134.0964 C9H12N+ 1 134.0964 -0.34
141.0703 C11H9+ 1 141.0699 2.87
142.0652 C10H8N+ 1 142.0651 0.5
142.0779 C11H10+ 1 142.0777 1.55
143.073 C10H9N+ 1 143.073 0.16
144.0807 C10H10N+ 1 144.0808 -0.37
145.0647 C10H9O+ 1 145.0648 -0.44
146.06 C9H8NO+ 1 146.06 -0.01
152.0619 C12H8+ 1 152.0621 -0.95
153.0694 C12H9+ 1 153.0699 -3.14
154.0651 C11H8N+ 1 154.0651 0.06
155.0604 C10H7N2+ 1 155.0604 0.17
155.0728 C11H9N+ 1 155.073 -0.93
156.0807 C11H10N+ 1 156.0808 -0.35
157.0884 C11H11N+ 1 157.0886 -1.23
158.0965 C11H12N+ 1 158.0964 0.61
165.0697 C13H9+ 1 165.0699 -0.96
166.0651 C12H8N+ 1 166.0651 -0.39
167.073 C12H9N+ 1 167.073 0.52
168.0807 C12H10N+ 1 168.0808 -0.67
169.0885 C12H11N+ 1 169.0886 -0.49
170.0964 C12H12N+ 1 170.0964 -0.4
178.0772 C14H10+ 1 178.0777 -2.83
179.0724 C13H9N+ 1 179.073 -3.06
180.0807 C13H10N+ 1 180.0808 -0.25
181.0888 C13H11N+ 1 181.0886 0.85
182.0965 C13H12N+ 1 182.0964 0.17
191.0728 C14H9N+ 1 191.073 -0.6
192.0808 C14H10N+ 1 192.0808 0.35
193.0886 C14H11N+ 1 193.0886 -0.13
194.0965 C14H12N+ 1 194.0964 0.18
204.0806 C15H10N+ 1 204.0808 -0.87
205.089 C15H11N+ 1 205.0886 1.73
206.0962 C15H12N+ 1 206.0964 -0.95
207.1047 C15H13N+ 1 207.1043 1.99
208.1129 C15H14N+ 1 208.1121 3.73
216.0816 C16H10N+ 1 216.0808 3.88
217.0885 C16H11N+ 1 217.0886 -0.36
218.0963 C16H12N+ 1 218.0964 -0.43
219.1034 C16H13N+ 1 219.1043 -3.78
220.076 C15H10NO+ 1 220.0757 1.47
220.112 C16H14N+ 1 220.1121 -0.37
230.096 C17H12N+ 1 230.0964 -1.67
234.0915 C16H12NO+ 1 234.0913 0.74
246.0913 C17H12NO+ 1 246.0913 -0.3
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
77.0386 13656.6 38
79.0543 10483.1 29
80.0495 2081.1 5
81.07 5823.8 16
82.065 1739 4
83.0129 1673.3 4
91.0542 53495.5 150
93.0573 3495.3 9
94.0649 1715.7 4
95.0493 4858.5 13
103.0542 22726.9 63
104.0492 4062.6 11
105.0448 10740.6 30
105.07 3559.3 10
106.0651 3601.2 10
107.0489 2191.6 6
108.0807 6125.9 17
109.0279 1244.5 3
115.0542 92112.7 258
116.0494 10291.1 28
116.062 8439.7 23
117.0573 51889.9 145
117.0698 151716.6 426
118.0651 13279.9 37
118.0732 4993.8 14
119.0727 1667.4 4
122.0238 1401.7 3
124.0395 3684 10
127.0542 12465.6 35
128.0495 25341.9 71
128.0621 26874.2 75
129.0572 5691.8 15
129.0698 23803.1 66
130.0651 37364.7 105
131.0728 3094.6 8
132.0806 1645.7 4
134.0605 1751.4 4
134.0964 1728.5 4
141.0703 1939.3 5
142.0652 13157.7 36
142.0779 1125.2 3
143.073 199607.8 561
144.0807 355400.2 999
145.0647 6863.2 19
146.06 4968.6 13
152.0619 2781.3 7
153.0694 2243.3 6
154.0651 29695.2 83
155.0604 87284.9 245
155.0728 30941.3 86
156.0807 29290.7 82
157.0884 7228.3 20
158.0965 2810.3 7
165.0697 4940.8 13
166.0651 2027 5
167.073 51191.2 143
168.0807 33060.3 92
169.0885 4030.8 11
170.0964 9870.4 27
178.0772 1747.1 4
179.0724 1663.8 4
180.0807 28913.4 81
181.0888 8945.2 25
182.0965 8606.9 24
191.0728 8311.4 23
192.0808 7853.8 22
193.0886 7629.1 21
194.0965 9820.9 27
204.0806 11615.7 32
205.089 5118.9 14
206.0962 11603.4 32
207.1047 2041.8 5
208.1129 1823.1 5
216.0816 1625.9 4
217.0885 12103.4 34
218.0963 7022 19
219.1034 1146.6 3
220.076 3655.9 10
220.112 2932.5 8
230.096 5651 15
234.0915 2670.7 7
246.0913 1811.6 5
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