ACCESSION: MSBNK-NaToxAq-NA002056
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, 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 8

CH$NAME: Anabasine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.1157
CH$SMILES: C1CCC(NC1)C1=CC=CN=C1
CH$IUPAC: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
CH$LINK: INCHIKEY MTXSIJUGVMTTMU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2181

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 0.468 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 163.123
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 2.12.0

PK$SPLASH: splash10-0002-3900000000-b7469b47d4751925af44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.02
  79.0539 C6H7+ 1 79.0542 -4.33
  80.0495 C5H6N+ 1 80.0495 0.55
  82.0652 C5H8N+ 1 82.0651 0.63
  84.0808 C5H10N+ 1 84.0808 0.46
  92.0495 C6H6N+ 1 92.0495 0.27
  94.0652 C6H8N+ 1 94.0651 0.39
  106.065 C7H8N+ 1 106.0651 -1.03
  108.0809 C7H10N+ 1 108.0808 1.55
  117.0573 C8H7N+ 1 117.0573 0.26
  118.0652 C8H8N+ 1 118.0651 0.44
  120.0808 C8H10N+ 1 120.0808 0.29
  129.0698 C10H9+ 1 129.0699 -0.82
  131.0731 C9H9N+ 1 131.073 0.82
  132.0808 C9H10N+ 1 132.0808 0.23
  134.0965 C9H12N+ 1 134.0964 0.44
  135.0916 C8H11N2+ 1 135.0917 -0.57
  144.081 C10H10N+ 1 144.0808 1.57
  146.0965 C10H12N+ 1 146.0964 0.28
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0651 4288.5 6
  79.0539 1004 1
  80.0495 43777.2 70
  82.0652 20989.2 33
  84.0808 6832.4 11
  92.0495 19795.4 32
  94.0652 296688.8 480
  106.065 1901.8 3
  108.0809 8020.4 12
  117.0573 5573.8 9
  118.0652 52205.9 84
  120.0808 254434.9 411
  129.0698 2633.8 4
  131.0731 12981 21
  132.0808 4522.8 7
  134.0965 151845.2 245
  135.0916 1212.9 1
  144.081 11276.4 18
  146.0965 617083.6 999
//