ACCESSION: MSBNK-NaToxAq-NA001060
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 40%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 0.423 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 233.2013
MS$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$SPLASH: splash10-03di-1900000000-3bee86a2d425e3fcf083
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.22
  70.0652 C4H8N+ 1 70.0651 0.6
  80.0495 C5H6N+ 1 80.0495 0.42
  82.0651 C5H8N+ 1 82.0651 -0.28
  84.0808 C5H10N+ 1 84.0808 0.77
  92.0495 C6H6N+ 1 92.0495 0.66
  94.0652 C6H8N+ 1 94.0651 0.43
  106.065 C7H8N+ 1 106.0651 -0.79
  117.0573 C8H7N+ 1 117.0573 -0.17
  118.0652 C8H8N+ 1 118.0651 0.22
  120.0808 C8H10N+ 1 120.0808 0.06
  129.0697 C10H9+ 1 129.0699 -1.17
  130.0651 C9H8N+ 1 130.0651 -0.32
  131.0729 C9H9N+ 1 131.073 -0.08
  132.0807 C9H10N+ 1 132.0808 -0.41
  134.0965 C9H12N+ 1 134.0964 0.41
  144.081 C10H10N+ 1 144.0808 1.64
  146.0965 C10H12N+ 1 146.0964 0.58
  163.123 C10H15N2+ 1 163.123 0.36
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0384 9257.5 3
  70.0652 5778.2 1
  80.0495 60923.6 20
  82.0651 18911.3 6
  84.0808 9793.5 3
  92.0495 182844.7 61
  94.0652 267079.8 89
  106.065 4258.2 1
  117.0573 29771.2 9
  118.0652 164557.5 54
  120.0808 196548 65
  129.0697 7338.8 2
  130.0651 14162.4 4
  131.0729 45750.1 15
  132.0807 5035.9 1
  134.0965 159924.4 53
  144.081 20791.6 6
  146.0965 519588.8 173
  163.123 2990368.5 999
//