ACCESSION: MSBNK-NaToxAq-NA003188
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 80%; 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 2290

CH$NAME: Sophocarpine
CH$NAME: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂N₂O
CH$EXACT_MASS: 246.1732
CH$SMILES: C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4
CH$IUPAC: InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
CH$LINK: CAS 82-63-3
CH$LINK: PUBCHEM CID:115269
CH$LINK: INCHIKEY AAGFPTSOPGCENQ-JLNYLFASSA-N
CH$LINK: CHEMSPIDER 103136
CH$LINK: COMPTOX DTXSID90215126

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 0.877 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 247.1804
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1805
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$SPLASH: splash10-000b-2940000000-5021b79989fe5fd8adfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.88
  82.0651 C5H8N+ 1 82.0651 -0.61
  84.0808 C5H10N+ 1 84.0808 0.22
  96.0808 C6H10N+ 1 96.0808 -0.09
  98.0964 C6H12N+ 1 98.0964 0
  108.0808 C7H10N+ 1 108.0808 -0.04
  110.06 C6H8NO+ 1 110.06 -0.15
  110.0965 C7H12N+ 1 110.0964 0.6
  112.0754 C6H10NO+ 1 112.0757 -2.24
  112.112 C7H14N+ 1 112.1121 -0.82
  122.0599 C7H8NO+ 1 122.06 -0.78
  122.0962 C8H12N+ 1 122.0964 -1.6
  124.1122 C8H14N+ 1 124.1121 1.39
  134.0597 C8H8NO+ 1 134.06 -2.46
  134.0965 C9H12N+ 1 134.0964 0.77
  136.1121 C9H14N+ 1 136.1121 0.09
  138.1278 C9H16N+ 1 138.1277 0.75
  146.0598 C9H8NO+ 1 146.06 -1.4
  148.0755 C9H10NO+ 1 148.0757 -0.98
  148.1121 C10H14N+ 1 148.1121 0.09
  149.0834 C9H11NO+ 1 149.0835 -0.47
  149.12 C10H15N+ 1 149.1199 0.6
  150.0916 C9H12NO+ 1 150.0913 1.76
  150.1277 C10H16N+ 1 150.1277 -0.03
  152.1434 C10H18N+ 1 152.1434 0.16
  160.0759 C10H10NO+ 1 160.0757 1.58
  162.0914 C10H12NO+ 1 162.0913 0.15
  162.1279 C11H16N+ 1 162.1277 1.32
  164.1068 C10H14NO+ 1 164.107 -0.97
  174.0908 C11H12NO+ 1 174.0913 -3.12
  174.1276 C12H16N+ 1 174.1277 -0.97
  176.1071 C11H14NO+ 1 176.107 0.74
  179.1543 C11H19N2+ 1 179.1543 0.03
  186.0912 C12H12NO+ 1 186.0913 -0.65
  188.1067 C12H14NO+ 1 188.107 -1.44
  191.1173 C11H15N2O+ 1 191.1179 -2.99
  202.1228 C13H16NO+ 1 202.1226 0.93
  216.1377 C14H18NO+ 1 216.1383 -2.64
  227.1541 C15H19N2+ 1 227.1543 -0.69
  228.1382 C15H18NO+ 1 228.1383 -0.33
  229.1699 C15H21N2+ 1 229.1699 -0.15
  230.1547 C15H20NO+ 1 230.1539 3.45
  245.1649 C15H21N2O+ 1 245.1648 0.14
  247.1804 C15H23N2O+ 1 247.1805 -0.34
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  70.0652 3007.9 16
  82.0651 3461.7 18
  84.0808 4258.8 23
  96.0808 119760.9 648
  98.0964 13377.3 72
  108.0808 15594.7 84
  110.06 8672.4 46
  110.0965 4586.8 24
  112.0754 1371.3 7
  112.112 1745.4 9
  122.0599 4379.1 23
  122.0962 5651.1 30
  124.1122 1636.9 8
  134.0597 1743.4 9
  134.0965 3918.8 21
  136.1121 184502.8 999
  138.1278 12592.7 68
  146.0598 2635.4 14
  148.0755 7221.8 39
  148.1121 11975.2 64
  149.0834 2087.6 11
  149.12 3743.9 20
  150.0916 4428.6 23
  150.1277 45757.7 247
  152.1434 6811.9 36
  160.0759 3176.4 17
  162.0914 3897.9 21
  162.1279 2877.9 15
  164.1068 2075.5 11
  174.0908 2767.6 14
  174.1276 1392.4 7
  176.1071 3575.2 19
  179.1543 158276.2 856
  186.0912 1156.3 6
  188.1067 1994 10
  191.1173 2752 14
  202.1228 2195.8 11
  216.1377 1631.4 8
  227.1541 4364.5 23
  228.1382 3470.8 18
  229.1699 3917.3 21
  230.1547 2671.6 14
  245.1649 77230.2 418
  247.1804 138034.2 747
//