ACCESSION: MSBNK-NaToxAq-NA002943
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-0006-0910000000-2894b29bbe74bc6b38ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -0.62
81.0698 C6H9+ 1 81.0699 -0.73
84.0808 C5H10N+ 1 84.0808 0.11
95.0492 C6H7O+ 1 95.0491 0.5
108.0808 C7H10N+ 1 108.0808 0.46
109.0281 C6H5O2+ 1 109.0284 -3.18
109.0649 C7H9O+ 1 109.0648 1.01
117.0699 C9H9+ 1 117.0699 0.23
124.0393 C6H6NO2+ 1 124.0393 0.28
130.0651 C9H8N+ 1 130.0651 -0.1
132.0806 C9H10N+ 1 132.0808 -1.25
133.0645 C9H9O+ 1 133.0648 -2.34
134.0962 C9H12N+ 1 134.0964 -1.57
136.0758 C8H10NO+ 1 136.0757 0.76
143.073 C10H9N+ 1 143.073 0.5
144.0808 C10H10N+ 1 144.0808 0.06
149.0595 C9H9O2+ 1 149.0597 -1.63
150.0912 C9H12NO+ 1 150.0913 -0.85
156.0808 C11H10N+ 1 156.0808 0.14
157.0886 C11H11N+ 1 157.0886 0.13
158.0965 C11H12N+ 1 158.0964 0.22
162.0916 C10H12NO+ 1 162.0913 1.66
164.0706 C9H10NO2+ 1 164.0706 0.02
167.0701 C9H11O3+ 1 167.0703 -1.04
168.0807 C12H10N+ 1 168.0808 -0.63
170.0965 C12H12N+ 1 170.0964 0.37
172.1122 C12H14N+ 1 172.1121 0.56
178.0863 C10H12NO2+ 1 178.0863 0.33
180.0813 C13H10N+ 1 180.0808 2.79
182.0965 C13H12N+ 1 182.0964 0.34
185.1072 C12H13N2+ 1 185.1073 -0.53
190.0854 C11H12NO2+ 1 190.0863 -4.58
194.0965 C14H12N+ 1 194.0964 0.23
194.1181 C11H16NO2+ 1 194.1176 2.92
196.0967 C10H14NO3+ 1 196.0968 -0.71
196.1123 C14H14N+ 1 196.1121 1.17
198.1271 C14H16N+ 1 198.1277 -3.07
199.1228 C13H15N2+ 1 199.123 -0.82
206.0965 C15H12N+ 1 206.0964 0.46
208.0973 C11H14NO3+ 1 208.0968 2.42
208.112 C15H14N+ 1 208.1121 -0.43
210.1125 C11H16NO3+ 1 210.1125 0.07
218.0972 C16H12N+ 1 218.0964 3.48
222.0916 C15H12NO+ 1 222.0913 1.11
222.1125 C12H16NO3+ 1 222.1125 0.24
222.1277 C16H16N+ 1 222.1277 0.04
224.1069 C15H14NO+ 1 224.107 -0.2
232.1123 C17H14N+ 1 232.1121 1
234.0913 C16H12NO+ 1 234.0913 -0.14
234.1276 C17H16N+ 1 234.1277 -0.37
236.1428 C17H18N+ 1 236.1434 -2.3
238.0867 C15H12NO2+ 1 238.0863 1.84
246.1281 C18H16N+ 1 246.1277 1.37
250.0866 C16H12NO2+ 1 250.0863 1.27
250.1228 C17H16NO+ 1 250.1226 0.62
251.1546 C17H19N2+ 1 251.1543 1.15
252.102 C16H14NO2+ 1 252.1019 0.31
254.1164 C16H16NO2+ 1 254.1176 -4.54
260.1075 C18H14NO+ 1 260.107 2.09
262.1221 C18H16NO+ 1 262.1226 -2.1
264.1386 C18H18NO+ 1 264.1383 1.29
274.1239 C19H16NO+ 1 274.1226 4.45
276.1379 C19H18NO+ 1 276.1383 -1.42
278.1178 C18H16NO2+ 1 278.1176 0.84
284.1283 C17H18NO3+ 1 284.1281 0.69
292.1334 C19H18NO2+ 1 292.1332 0.5
293.1647 C19H21N2O+ 1 293.1648 -0.4
303.1498 C20H19N2O+ 1 303.1492 2
321.1593 C20H21N2O2+ 1 321.1598 -1.37
353.186 C21H25N2O3+ 1 353.186 0.1
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
68.0494 2822 2
81.0698 5647.9 4
84.0808 3262 2
95.0492 2722.1 2
108.0808 12763 10
109.0281 1891.4 1
109.0649 3228.3 2
117.0699 9333.5 7
124.0393 12878.3 10
130.0651 13259.8 11
132.0806 2265.7 1
133.0645 1670.3 1
134.0962 1632.6 1
136.0758 2144.5 1
143.073 7132 5
144.0808 1191719.6 999
149.0595 1774.3 1
150.0912 2884.4 2
156.0808 27403.2 22
157.0886 2860.9 2
158.0965 24347 20
162.0916 4236.4 3
164.0706 5390.5 4
167.0701 6659.2 5
168.0807 5627.5 4
170.0965 58904.2 49
172.1122 1563.4 1
178.0863 69295.2 58
180.0813 3317.1 2
182.0965 27339.8 22
185.1072 2095 1
190.0854 1217.8 1
194.0965 3649.5 3
194.1181 1564.3 1
196.0967 1945.2 1
196.1123 3640.5 3
198.1271 1416.2 1
199.1228 5046.2 4
206.0965 4833.3 4
208.0973 3454.7 2
208.112 4627.2 3
210.1125 30776.1 25
218.0972 1689.7 1
222.0916 2855.8 2
222.1125 11323.8 9
222.1277 6572.6 5
224.1069 7275.9 6
232.1123 2914.5 2
234.0913 3816 3
234.1276 5649.1 4
236.1428 3539.4 2
238.0867 2278.8 1
246.1281 2302.3 1
250.0866 2207.9 1
250.1228 8332.1 6
251.1546 4391.4 3
252.102 31197.7 26
254.1164 3070.1 2
260.1075 3397.6 2
262.1221 1610.3 1
264.1386 3292 2
274.1239 1514.2 1
276.1379 1999.5 1
278.1178 10001.9 8
284.1283 6825.3 5
292.1334 4609.8 3
293.1647 1284.1 1
303.1498 1481.4 1
321.1593 6327.3 5
353.186 6176.8 5
//
