ACCESSION: MSBNK-NaToxAq-NA002939
RECORD_TITLE: Ajmalicine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-0f6x-0924000000-111484f63ff28648bbf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -0.73
  108.0809 C7H10N+ 1 108.0808 0.96
  124.0392 C6H6NO2+ 1 124.0393 -1.01
  130.065 C9H8N+ 1 130.0651 -1.16
  144.0806 C10H10N+ 1 144.0808 -1.1
  156.0806 C11H10N+ 1 156.0808 -1.33
  158.0963 C11H12N+ 1 158.0964 -1.03
  164.0706 C9H10NO2+ 1 164.0706 -0.17
  167.0702 C9H11O3+ 1 167.0703 -0.49
  170.0962 C12H12N+ 1 170.0964 -1.06
  172.1113 C12H14N+ 1 172.1121 -4.23
  178.0861 C10H12NO2+ 1 178.0863 -0.69
  181.0853 C10H13O3+ 1 181.0859 -3.4
  182.0962 C13H12N+ 1 182.0964 -1.5
  185.1072 C12H13N2+ 1 185.1073 -0.53
  190.0857 C11H12NO2+ 1 190.0863 -2.81
  196.0965 C10H14NO3+ 1 196.0968 -1.65
  199.1228 C13H15N2+ 1 199.123 -0.74
  208.0965 C11H14NO3+ 1 208.0968 -1.76
  210.1122 C11H16NO3+ 1 210.1125 -1.31
  222.1122 C12H16NO3+ 1 222.1125 -1.21
  224.1076 C15H14NO+ 1 224.107 2.87
  225.1387 C15H17N2+ 1 225.1386 0.11
  234.1274 C17H16N+ 1 234.1277 -1.41
  240.1021 C15H14NO2+ 1 240.1019 0.88
  250.1218 C17H16NO+ 1 250.1226 -3.47
  251.1541 C17H19N2+ 1 251.1543 -0.55
  252.1017 C16H14NO2+ 1 252.1019 -0.72
  253.1689 C17H21N2+ 1 253.1699 -4.14
  254.1175 C16H16NO2+ 1 254.1176 -0.16
  264.1388 C18H18NO+ 1 264.1383 1.75
  266.1168 C17H16NO2+ 1 266.1176 -2.8
  278.1173 C18H16NO2+ 1 278.1176 -1.03
  284.128 C17H18NO3+ 1 284.1281 -0.38
  292.1332 C19H18NO2+ 1 292.1332 0.08
  293.1642 C19H21N2O+ 1 293.1648 -2.07
  303.15 C20H19N2O+ 1 303.1492 2.81
  304.1327 C20H18NO2+ 1 304.1332 -1.54
  310.1437 C19H20NO3+ 1 310.1438 -0.25
  321.1595 C20H21N2O2+ 1 321.1598 -0.89
  324.1595 C20H22NO3+ 1 324.1594 0.14
  336.1593 C21H22NO3+ 1 336.1594 -0.4
  353.1856 C21H25N2O3+ 1 353.186 -1.11
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  68.0494 2694.8 2
  108.0809 2615.5 2
  124.0392 2100.3 1
  130.065 6368.2 5
  144.0806 1156971.2 999
  156.0806 8307 7
  158.0963 17747.6 15
  164.0706 2569.8 2
  167.0702 5772.4 4
  170.0962 20472.9 17
  172.1113 1442.4 1
  178.0861 39217.3 33
  181.0853 2578.3 2
  182.0962 6669.2 5
  185.1072 8947.2 7
  190.0857 1827.8 1
  196.0965 13832 11
  199.1228 23420.3 20
  208.0965 7949.8 6
  210.1122 199639 172
  222.1122 48931.7 42
  224.1076 1810.7 1
  225.1387 4372.2 3
  234.1274 4139.4 3
  240.1021 3398.7 2
  250.1218 2546.6 2
  251.1541 8466.4 7
  252.1017 13093.4 11
  253.1689 1555.8 1
  254.1175 7080.5 6
  264.1388 1931.9 1
  266.1168 1802.7 1
  278.1173 16110.2 13
  284.128 31675.7 27
  292.1332 4958.4 4
  293.1642 5566.8 4
  303.15 1442.9 1
  304.1327 2391.4 2
  310.1437 6914.9 5
  321.1595 54759.6 47
  324.1595 7538.9 6
  336.1593 7178.8 6
  353.1856 644033.6 556
//