ACCESSION: MSBNK-NaToxAq-NA003552
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 0.710 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-0002-8900000000-d632dd326f33875c51d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.24
  68.0495 C4H6N+ 1 68.0495 -0.08
  70.0651 C4H8N+ 1 70.0651 -0.42
  79.0542 C6H7+ 1 79.0542 -0.64
  80.0494 C5H6N+ 1 80.0495 -0.35
  81.0574 C5H7N+ 1 81.0573 1.01
  81.07 C6H9+ 1 81.0699 1.64
  82.0652 C5H8N+ 1 82.0651 1.13
  84.0809 C5H10N+ 1 84.0808 0.9
  91.0542 C7H7+ 1 91.0542 0.05
  93.0698 C7H9+ 1 93.0699 -0.49
  94.0651 C6H8N+ 1 94.0651 0.19
  96.0808 C6H10N+ 1 96.0808 0.03
  98.0964 C6H12N+ 1 98.0964 -0.19
  108.0808 C7H10N+ 1 108.0808 0.03
  109.0522 C6H7NO+ 1 109.0522 -0.23
  110.0601 C6H8NO+ 1 110.06 0.54
  110.0964 C7H12N+ 1 110.0964 -0.02
  119.0856 C9H11+ 1 119.0855 0.4
  120.0806 C8H10N+ 1 120.0808 -1.79
  122.06 C7H8NO+ 1 122.06 -0.42
  122.0965 C8H12N+ 1 122.0964 0.38
  124.112 C8H14N+ 1 124.1121 -0.65
  134.0601 C8H8NO+ 1 134.06 0.17
  134.0965 C9H12N+ 1 134.0964 0.91
  136.1121 C9H14N+ 1 136.1121 0.34
  138.1278 C9H16N+ 1 138.1277 0.44
  146.0598 C9H8NO+ 1 146.06 -1.58
  146.0966 C10H12N+ 1 146.0964 1.18
  147.0677 C9H9NO+ 1 147.0679 -1.16
  148.0757 C9H10NO+ 1 148.0757 0.18
  148.112 C10H14N+ 1 148.1121 -0.29
  150.0916 C9H12NO+ 1 150.0913 1.69
  150.1278 C10H16N+ 1 150.1277 0.41
  152.1435 C10H18N+ 1 152.1434 0.89
  160.0756 C10H10NO+ 1 160.0757 -0.5
  162.0913 C10H12NO+ 1 162.0913 -0.22
  162.1281 C11H16N+ 1 162.1277 2.45
  174.091 C11H12NO+ 1 174.0913 -1.75
  179.1543 C11H19N2+ 1 179.1543 0.12
  228.1377 C15H18NO+ 1 228.1383 -2.5
  245.1648 C15H21N2O+ 1 245.1648 -0.22
  247.1804 C15H23N2O+ 1 247.1805 -0.4
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  67.0542 3387.6 18
  68.0495 7187.4 39
  70.0651 5926.8 32
  79.0542 4657.7 25
  80.0494 1710 9
  81.0574 3409.4 18
  81.07 1728.6 9
  82.0652 1832.5 10
  84.0809 4108.1 22
  91.0542 3636.6 19
  93.0698 1482.1 8
  94.0651 5640.6 30
  96.0808 182067.2 999
  98.0964 20913.2 114
  108.0808 26039.4 142
  109.0522 1881.3 10
  110.0601 4078.1 22
  110.0964 7665.1 42
  119.0856 1425.9 7
  120.0806 2906.5 15
  122.06 5502.2 30
  122.0965 10587.8 58
  124.112 2670.9 14
  134.0601 3028 16
  134.0965 3914.5 21
  136.1121 96772.1 530
  138.1278 7067.2 38
  146.0598 4989.5 27
  146.0966 1917.6 10
  147.0677 1714.8 9
  148.0757 6444.7 35
  148.112 8369.1 45
  150.0916 1908.1 10
  150.1278 27630.7 151
  152.1435 3134.4 17
  160.0756 3939.9 21
  162.0913 3125.7 17
  162.1281 2311.6 12
  174.091 1851.8 10
  179.1543 31668.7 173
  228.1377 1714.4 9
  245.1648 13558.5 74
  247.1804 7588.5 41
//