ACCESSION: MSBNK-NaToxAq-NA000297
RECORD_TITLE: Angustifoline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 25

CH$NAME: Angustifoline
CH$NAME: (2R,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.0^{2,7}]tridecan-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂N₂O
CH$EXACT_MASS: 234.1732
CH$SMILES: C=CC[C@@H]1NCC2CC1CN1[C@@H]2CCCC1=O
CH$IUPAC: InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10?,11?,12-,13+/m0/s1
CH$LINK: CAS 550-43-6
CH$LINK: CHEBI 2724
CH$LINK: KEGG C10751
CH$LINK: PUBCHEM CID:102004777
CH$LINK: INCHIKEY VTIPIBIDDZPDAV-IFWUJCSASA-N
CH$LINK: CHEMSPIDER 24536360

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Synergi Polar RP, 2.5 um 100x3.0 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0 min, 95/5/0 at 2 min, 5/95/0 at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min, 3/2/95 at 19.5 min, 3/2/95 at 22 min, 95/5/0 at 23 min, 95/5/0 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.394 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 236.0738
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1805
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 2.11.0

PK$SPLASH: splash10-0006-0920000000-0a7454d818bb2d1eed62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0651 C6H8N+ 1 94.0651 -0.22
  98.0963 C6H12N+ 1 98.0964 -1.65
  112.0756 C6H10NO+ 1 112.0757 -0.41
  136.1121 C9H14N+ 1 136.1121 -0.09
  138.1276 C9H16N+ 1 138.1277 -0.82
  150.0913 C9H12NO+ 1 150.0913 -0.07
  166.1226 C10H16NO+ 1 166.1226 -0.06
  192.1381 C12H18NO+ 1 192.1383 -0.98
  193.1336 C11H17N2O+ 1 193.1335 0.15
  217.1699 C14H21N2+ 1 217.1699 0.07
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  94.0651 1499.5 17
  98.0963 2916 33
  112.0756 6436.4 74
  136.1121 13880.1 161
  138.1276 3769.3 43
  150.0913 7408.3 86
  166.1226 1263.3 14
  192.1381 2226.6 25
  193.1336 85800.1 999
  217.1699 31087 361
//