ACCESSION: MSBNK-NaToxAq-NA001938
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0002-3900000000-41ed7a1236b55a06318c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.24
  80.0495 C5H6N+ 1 80.0495 0.46
  82.0651 C5H8N+ 1 82.0651 0.26
  84.0809 C5H10N+ 1 84.0808 1.28
  92.0495 C6H6N+ 1 92.0495 0.35
  94.0652 C6H8N+ 1 94.0651 0.31
  106.0649 C7H8N+ 1 106.0651 -1.97
  108.0809 C7H10N+ 1 108.0808 0.71
  117.0574 C8H7N+ 1 117.0573 0.45
  118.0652 C8H8N+ 1 118.0651 0.44
  120.0808 C8H10N+ 1 120.0808 0.23
  129.0699 C10H9+ 1 129.0699 -0.11
  130.0652 C9H8N+ 1 130.0651 0.25
  131.073 C9H9N+ 1 131.073 0.35
  132.0806 C9H10N+ 1 132.0808 -1.04
  134.0965 C9H12N+ 1 134.0964 0.21
  135.0917 C8H11N2+ 1 135.0917 0.34
  144.0809 C10H10N+ 1 144.0808 0.93
  146.0965 C10H12N+ 1 146.0964 0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0651 11183 8
  80.0495 104054.5 75
  82.0651 42636.2 31
  84.0809 13176.7 9
  92.0495 38763.2 28
  94.0652 663312.2 482
  106.0649 3654.4 2
  108.0809 16861.1 12
  117.0574 12132.3 8
  118.0652 127849.6 92
  120.0808 577415.6 419
  129.0699 6877.1 5
  130.0652 3654.8 2
  131.073 34080 24
  132.0806 9049.4 6
  134.0965 355433.1 258
  135.0917 2707.4 1
  144.0809 26906.3 19
  146.0965 1373779.6 999
//