ACCESSION: MSBNK-NaToxAq-NA002941
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 7.574 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.1856
MS$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$SPLASH: splash10-0006-0910000000-3122d3250e6a6ffe491c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.84
81.07 C6H9+ 1 81.0699 1.53
84.0809 C5H10N+ 1 84.0808 0.93
108.0807 C7H10N+ 1 108.0808 -0.59
109.0646 C7H9O+ 1 109.0648 -1.3
117.0698 C9H9+ 1 117.0699 -0.75
124.0393 C6H6NO2+ 1 124.0393 -0.21
130.0651 C9H8N+ 1 130.0651 -0.34
134.0965 C9H12N+ 1 134.0964 0.71
143.0731 C10H9N+ 1 143.073 0.71
144.0807 C10H10N+ 1 144.0808 -0.36
149.0599 C9H9O2+ 1 149.0597 1.44
150.0913 C9H12NO+ 1 150.0913 -0.24
153.0543 C8H9O3+ 1 153.0546 -2.36
156.0806 C11H10N+ 1 156.0808 -0.84
158.0964 C11H12N+ 1 158.0964 -0.17
162.0912 C10H12NO+ 1 162.0913 -1.16
164.0707 C9H10NO2+ 1 164.0706 0.3
167.0702 C9H11O3+ 1 167.0703 -0.59
170.0964 C12H12N+ 1 170.0964 -0.17
172.1122 C12H14N+ 1 172.1121 0.82
178.0862 C10H12NO2+ 1 178.0863 -0.09
182.0964 C13H12N+ 1 182.0964 0.09
185.1072 C12H13N2+ 1 185.1073 -0.69
190.0862 C11H12NO2+ 1 190.0863 -0.48
194.0969 C14H12N+ 1 194.0964 2.35
194.1176 C11H16NO2+ 1 194.1176 0.41
196.0967 C10H14NO3+ 1 196.0968 -0.48
199.1229 C13H15N2+ 1 199.123 -0.28
208.0756 C14H10NO+ 1 208.0757 -0.61
208.0968 C11H14NO3+ 1 208.0968 -0.29
208.1124 C15H14N+ 1 208.1121 1.63
210.1124 C11H16NO3+ 1 210.1125 -0.44
222.1124 C12H16NO3+ 1 222.1125 -0.24
222.1275 C16H16N+ 1 222.1277 -1.12
224.1069 C15H14NO+ 1 224.107 -0.47
225.139 C15H17N2+ 1 225.1386 1.54
232.1118 C17H14N+ 1 232.1121 -1.03
234.0915 C16H12NO+ 1 234.0913 0.51
234.1276 C17H16N+ 1 234.1277 -0.43
236.1439 C17H18N+ 1 236.1434 2.1
238.0855 C15H12NO2+ 1 238.0863 -2.97
240.1017 C15H14NO2+ 1 240.1019 -0.96
248.107 C17H14NO+ 1 248.107 -0.13
250.0862 C16H12NO2+ 1 250.0863 -0.32
250.1227 C17H16NO+ 1 250.1226 0.13
251.1541 C17H19N2+ 1 251.1543 -0.55
252.1018 C16H14NO2+ 1 252.1019 -0.24
254.1174 C16H16NO2+ 1 254.1176 -0.7
260.1071 C18H14NO+ 1 260.107 0.44
262.1229 C18H16NO+ 1 262.1226 1.04
264.1387 C18H18NO+ 1 264.1383 1.4
274.1236 C19H16NO+ 1 274.1226 3.45
276.1389 C19H18NO+ 1 276.1383 2.23
277.1327 C18H17N2O+ 1 277.1335 -2.88
278.1175 C18H16NO2+ 1 278.1176 -0.15
284.1283 C17H18NO3+ 1 284.1281 0.69
292.1334 C19H18NO2+ 1 292.1332 0.5
293.1649 C19H21N2O+ 1 293.1648 0.12
303.1496 C20H19N2O+ 1 303.1492 1.3
304.1338 C20H18NO2+ 1 304.1332 1.87
310.1428 C19H20NO3+ 1 310.1438 -3.21
321.1598 C20H21N2O2+ 1 321.1598 0.06
324.1591 C20H22NO3+ 1 324.1594 -1.08
336.159 C21H22NO3+ 1 336.1594 -1.4
353.186 C21H25N2O3+ 1 353.186 0.1
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
68.0495 3310.2 2
81.07 2037.8 1
84.0809 2104.5 1
108.0807 7944 5
109.0646 2116.9 1
117.0698 2028.3 1
124.0393 7300.6 5
130.0651 9782.7 6
134.0965 1908.7 1
143.0731 2473.9 1
144.0807 1401461.8 999
149.0599 1453 1
150.0913 2303 1
153.0543 1705.6 1
156.0806 20437.2 14
158.0964 24044.1 17
162.0912 3416.7 2
164.0707 6150 4
167.0702 7722.6 5
170.0964 49804.9 35
172.1122 1466.3 1
178.0862 89021.1 63
182.0964 16457.9 11
185.1072 6212 4
190.0862 1916.3 1
194.0969 1954.5 1
194.1176 1819 1
196.0967 9662.8 6
199.1229 15227.7 10
208.0756 1473.6 1
208.0968 6434 4
208.1124 2151.9 1
210.1124 127728.5 91
222.1124 33801.1 24
222.1275 4822.4 3
224.1069 5445.1 3
225.139 3493.3 2
232.1118 1626.8 1
234.0915 1580.4 1
234.1276 4778.2 3
236.1439 2710.3 1
238.0855 1962.9 1
240.1017 1984 1
248.107 1962.4 1
250.0862 2022.6 1
250.1227 6405.6 4
251.1541 9532 6
252.1018 37713.9 26
254.1174 4874.3 3
260.1071 3159.7 2
262.1229 2068.1 1
264.1387 3768.1 2
274.1236 1562.7 1
276.1389 2508.9 1
277.1327 1584.8 1
278.1175 19184.3 13
284.1283 26613 18
292.1334 7826.4 5
293.1649 5663.8 4
303.1496 2883.9 2
304.1338 4263.8 3
310.1428 2250.4 1
321.1598 28074 20
324.1591 3946.8 2
336.159 2315.9 1
353.186 92421.1 65
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