ACCESSION: MSBNK-NaToxAq-NA003315
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0006-0900000000-f28c04a4eb3a8c7990e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0493 C4H6N+ 1 68.0495 -2.25
79.0543 C6H7+ 1 79.0542 0.5
81.0699 C6H9+ 1 81.0699 -0.33
84.0807 C5H10N+ 1 84.0808 -0.32
91.0542 C7H7+ 1 91.0542 -0.64
93.0701 C7H9+ 1 93.0699 2.05
95.0492 C6H7O+ 1 95.0491 0.3
105.0698 C8H9+ 1 105.0699 -1.02
106.065 C7H8N+ 1 106.0651 -0.91
107.0491 C7H7O+ 1 107.0491 -0.49
108.0807 C7H10N+ 1 108.0808 -0.32
109.0283 C6H5O2+ 1 109.0284 -1.37
109.0648 C7H9O+ 1 109.0648 -0.33
115.054 C9H7+ 1 115.0542 -1.8
117.0572 C8H7N+ 1 117.0573 -0.74
117.0698 C9H9+ 1 117.0699 -0.57
118.0652 C8H8N+ 1 118.0651 0.44
118.0732 C4H10N2O2+ 1 118.0737 -4.35
120.0808 C8H10N+ 1 120.0808 -0.06
121.0647 C8H9O+ 1 121.0648 -0.63
122.0964 C8H12N+ 1 122.0964 -0.29
124.0393 C6H6NO2+ 1 124.0393 -0.32
128.0494 C9H6N+ 1 128.0495 -0.74
128.062 C10H8+ 1 128.0621 -0.53
129.0698 C10H9+ 1 129.0699 -0.52
130.0651 C9H8N+ 1 130.0651 -0.38
131.0727 C9H9N+ 1 131.073 -1.77
132.0805 C9H10N+ 1 132.0808 -2.22
133.0646 C9H9O+ 1 133.0648 -1.58
134.0965 C9H12N+ 1 134.0964 0.55
135.0443 C8H7O2+ 1 135.0441 2.01
136.0757 C8H10NO+ 1 136.0757 -0.29
143.073 C10H9N+ 1 143.073 0.46
143.0858 C11H11+ 1 143.0855 1.72
144.0807 C10H10N+ 1 144.0808 -0.61
149.0594 C9H9O2+ 1 149.0597 -2.28
150.0912 C9H12NO+ 1 150.0913 -0.68
154.0653 C11H8N+ 1 154.0651 0.92
155.0604 C10H7N2+ 1 155.0604 0.14
155.0729 C11H9N+ 1 155.073 -0.47
156.0807 C11H10N+ 1 156.0808 -0.76
157.0881 C11H11N+ 1 157.0886 -3.48
158.0602 C10H8NO+ 1 158.06 1.22
158.0964 C11H12N+ 1 158.0964 -0.38
162.0913 C10H12NO+ 1 162.0913 -0.42
164.0703 C9H10NO2+ 1 164.0706 -1.76
168.0807 C12H10N+ 1 168.0808 -0.29
169.0885 C12H11N+ 1 169.0886 -0.83
170.0964 C12H12N+ 1 170.0964 -0.38
171.0913 C11H11N2+ 1 171.0917 -2.32
178.0862 C10H12NO2+ 1 178.0863 -0.23
180.0806 C13H10N+ 1 180.0808 -0.92
181.0888 C13H11N+ 1 181.0886 0.86
182.0964 C13H12N+ 1 182.0964 -0.4
184.0997 C12H12N2+ 1 184.0995 1.29
190.086 C11H12NO2+ 1 190.0863 -1.53
192.0804 C14H10N+ 1 192.0808 -1.92
194.0964 C14H12N+ 1 194.0964 -0.01
194.1174 C11H16NO2+ 1 194.1176 -0.7
196.1121 C14H14N+ 1 196.1121 0.22
199.1225 C13H15N2+ 1 199.123 -2.53
204.081 C15H10N+ 1 204.0808 0.94
205.0888 C15H11N+ 1 205.0886 1.16
206.0964 C15H12N+ 1 206.0964 -0.26
207.1047 C15H13N+ 1 207.1043 2.39
208.0759 C14H10NO+ 1 208.0757 0.88
208.0966 C11H14NO3+ 1 208.0968 -1.23
208.112 C15H14N+ 1 208.1121 -0.41
209.084 C14H11NO+ 1 209.0835 2.18
210.0915 C14H12NO+ 1 210.0913 0.72
210.1123 C11H16NO3+ 1 210.1125 -1.01
217.0882 C16H11N+ 1 217.0886 -1.7
218.0968 C16H12N+ 1 218.0964 1.81
219.1048 C16H13N+ 1 219.1043 2.63
220.0757 C15H10NO+ 1 220.0757 0.23
220.112 C16H14N+ 1 220.1121 -0.29
221.0837 C15H11NO+ 1 221.0835 0.85
222.0913 C15H12NO+ 1 222.0913 -0.26
222.1121 C12H16NO3+ 1 222.1125 -1.68
222.1275 C16H16N+ 1 222.1277 -0.84
224.1066 C15H14NO+ 1 224.107 -1.89
231.1048 C17H13N+ 1 231.1043 2.47
232.1121 C17H14N+ 1 232.1121 0.22
233.0839 C16H11NO+ 1 233.0835 1.57
234.0914 C16H12NO+ 1 234.0913 0.13
234.1278 C17H16N+ 1 234.1277 0.22
236.1436 C17H18N+ 1 236.1434 1
238.0869 C15H12NO2+ 1 238.0863 2.81
246.1287 C18H16N+ 1 246.1277 4.12
248.107 C17H14NO+ 1 248.107 0.14
250.1228 C17H16NO+ 1 250.1226 0.83
251.155 C17H19N2+ 1 251.1543 3.06
252.1016 C16H14NO2+ 1 252.1019 -1.3
260.1076 C18H14NO+ 1 260.107 2.29
264.1378 C18H18NO+ 1 264.1383 -1.87
278.118 C18H16NO2+ 1 278.1176 1.66
292.1339 C19H18NO2+ 1 292.1332 2.52
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
68.0493 2739.9 1
79.0543 5238 3
81.0699 10415.3 7
84.0807 4424.6 3
91.0542 4549.9 3
93.0701 2202.3 1
95.0492 4749.9 3
105.0698 2721.7 1
106.065 1709.9 1
107.0491 4036.5 2
108.0807 20020.9 13
109.0283 5782 3
109.0648 5335.5 3
115.054 4754.7 3
117.0572 3488.8 2
117.0698 62364.7 42
118.0652 4082.9 2
118.0732 3642.4 2
120.0808 2120.9 1
121.0647 3413.6 2
122.0964 2049.6 1
124.0393 29875.4 20
128.0494 1922.5 1
128.062 2585.9 1
129.0698 5448.2 3
130.0651 19896.5 13
131.0727 2342 1
132.0805 2690.1 1
133.0646 2705.5 1
134.0965 4436.5 3
135.0443 2660 1
136.0757 2356.2 1
143.073 32151.4 21
143.0858 4404.7 2
144.0807 1469719.1 999
149.0594 3107.3 2
150.0912 4206.5 2
154.0653 2118.1 1
155.0604 18215.5 12
155.0729 9012.1 6
156.0807 40061.7 27
157.0881 10704.6 7
158.0602 2480.7 1
158.0964 28552.3 19
162.0913 4646.4 3
164.0703 5897.7 4
168.0807 16419.1 11
169.0885 8784.5 5
170.0964 85735.1 58
171.0913 2039.1 1
178.0862 49456.7 33
180.0806 10404.4 7
181.0888 5188.3 3
182.0964 47332.9 32
184.0997 2412 1
190.086 1499.8 1
192.0804 2702.9 1
194.0964 9610.5 6
194.1174 1728.8 1
196.1121 7628.6 5
199.1225 1797.2 1
204.081 3439.8 2
205.0888 2734.8 1
206.0964 9884.9 6
207.1047 2875.8 1
208.0759 2634.6 1
208.0966 2882.3 1
208.112 7289.2 4
209.084 1673.3 1
210.0915 5788.6 3
210.1123 8369.2 5
217.0882 3508.3 2
218.0968 3408.2 2
219.1048 2309.8 1
220.0757 2141.1 1
220.112 4521.3 3
221.0837 1913.6 1
222.0913 3855.4 2
222.1121 3642.1 2
222.1275 7563.5 5
224.1066 9023.8 6
231.1048 2342.1 1
232.1121 5234.2 3
233.0839 1800.1 1
234.0914 5386.8 3
234.1278 3527.5 2
236.1436 3044.6 2
238.0869 2128.9 1
246.1287 2128.3 1
248.107 3036.7 2
250.1228 5989.2 4
251.155 1900.6 1
252.1016 13985.9 9
260.1076 2914.4 1
264.1378 3470.7 2
278.118 4388 2
292.1339 1566 1
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