ACCESSION: MSBNK-NaToxAq-NA000810
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 163.123
MS$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$SPLASH: splash10-03di-0900000000-4c240caa77760c746825
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.18
  82.0651 C5H8N+ 1 82.0651 0.26
  92.0496 C6H6N+ 1 92.0495 1.04
  94.0652 C6H8N+ 1 94.0651 0.4
  108.0809 C7H10N+ 1 108.0808 1
  117.0574 C8H7N+ 1 117.0573 1.23
  118.0651 C8H8N+ 1 118.0651 0.18
  120.0808 C8H10N+ 1 120.0808 0.23
  131.0729 C9H9N+ 1 131.073 -0.1
  134.0965 C9H12N+ 1 134.0964 0.37
  144.0809 C10H10N+ 1 144.0808 1.21
  146.0965 C10H12N+ 1 146.0964 0.43
  163.1229 C10H15N2+ 1 163.123 -0.45
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  80.0495 119247.9 13
  82.0651 45737 5
  92.0496 36256.3 3
  94.0652 786811.1 86
  108.0809 18264.5 2
  117.0574 13435.4 1
  118.0651 134080.8 14
  120.0808 668094.8 73
  131.0729 35651.3 3
  134.0965 395114.3 43
  144.0809 27383 3
  146.0965 1618892.5 178
  163.1229 9058479 999
//