ACCESSION: MSBNK-NaToxAq-NA003553
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0002-9800000000-165ebb52dcaf8ca6bd39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.58
  68.0495 C4H6N+ 1 68.0495 -0.31
  69.0698 C5H9+ 1 69.0699 -0.46
  70.0651 C4H8N+ 1 70.0651 -0.52
  79.0542 C6H7+ 1 79.0542 -0.06
  80.0496 C5H6N+ 1 80.0495 1.94
  81.0332 C5H5O+ 1 81.0335 -3.43
  81.0573 C5H7N+ 1 81.0573 0.45
  81.0698 C6H9+ 1 81.0699 -0.53
  82.0651 C5H8N+ 1 82.0651 -0.82
  84.0808 C5H10N+ 1 84.0808 0.35
  91.0543 C7H7+ 1 91.0542 0.8
  93.0699 C7H9+ 1 93.0699 0.09
  94.0651 C6H8N+ 1 94.0651 -0.05
  96.0808 C6H10N+ 1 96.0808 0.11
  98.0964 C6H12N+ 1 98.0964 -0.19
  106.0654 C7H8N+ 1 106.0651 2.39
  108.0445 C6H6NO+ 1 108.0444 1.24
  108.0808 C7H10N+ 1 108.0808 -0.11
  109.0523 C6H7NO+ 1 109.0522 0.68
  110.0601 C6H8NO+ 1 110.06 0.82
  110.0964 C7H12N+ 1 110.0964 -0.23
  120.0811 C8H10N+ 1 120.0808 2.97
  122.0602 C7H8NO+ 1 122.06 1.02
  122.0964 C8H12N+ 1 122.0964 0.07
  134.0601 C8H8NO+ 1 134.06 0.17
  134.0965 C9H12N+ 1 134.0964 0.68
  136.1121 C9H14N+ 1 136.1121 0.34
  138.1279 C9H16N+ 1 138.1277 1.21
  146.0603 C9H8NO+ 1 146.06 1.76
  146.0963 C10H12N+ 1 146.0964 -0.91
  147.0678 C9H9NO+ 1 147.0679 -0.12
  148.0757 C9H10NO+ 1 148.0757 0.18
  148.1122 C10H14N+ 1 148.1121 0.84
  150.1278 C10H16N+ 1 150.1277 0.31
  152.1435 C10H18N+ 1 152.1434 0.49
  160.0757 C10H10NO+ 1 160.0757 0.17
  162.0911 C10H12NO+ 1 162.0913 -1.44
  162.1273 C11H16N+ 1 162.1277 -2.63
  179.1544 C11H19N2+ 1 179.1543 0.46
  186.0915 C12H12NO+ 1 186.0913 0.94
  191.1174 C11H15N2O+ 1 191.1179 -2.37
  245.1644 C15H21N2O+ 1 245.1648 -1.97
  247.1805 C15H23N2O+ 1 247.1805 -0.16
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0542 3216.9 21
  68.0495 8786.2 57
  69.0698 1869.2 12
  70.0651 6314.6 41
  79.0542 4477.7 29
  80.0496 2283.5 15
  81.0332 1287.1 8
  81.0573 3751.1 24
  81.0698 1572.9 10
  82.0651 2310.9 15
  84.0808 3318.6 21
  91.0543 3158.6 20
  93.0699 1305.3 8
  94.0651 6015.3 39
  96.0808 151537.2 999
  98.0964 19227.2 126
  106.0654 2347.2 15
  108.0445 1231.7 8
  108.0808 22635.3 149
  109.0523 1646 10
  110.0601 3700.6 24
  110.0964 6479.1 42
  120.0811 3348 22
  122.0602 5255.6 34
  122.0964 9749.7 64
  134.0601 3397.1 22
  134.0965 4762.4 31
  136.1121 70562 465
  138.1279 7422.7 48
  146.0603 4649 30
  146.0963 1364.4 8
  147.0678 1755.2 11
  148.0757 5804.4 38
  148.1122 5444.8 35
  150.1278 22064.9 145
  152.1435 2447 16
  160.0757 3135.6 20
  162.0911 2043.3 13
  162.1273 1269.9 8
  179.1544 18415.9 121
  186.0915 1409.9 9
  191.1174 1710.5 11
  245.1644 6595.4 43
  247.1805 2831.5 18
//