ACCESSION: MSBNK-NaToxAq-NA000940
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 233.2012
MS$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$SPLASH: splash10-03di-1900000000-f06243ef2a560f038369
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.39
  80.0495 C5H6N+ 1 80.0495 0.5
  82.0652 C5H8N+ 1 82.0651 0.76
  84.0808 C5H10N+ 1 84.0808 0.19
  92.0496 C6H6N+ 1 92.0495 1.25
  94.0652 C6H8N+ 1 94.0651 0.69
  108.0809 C7H10N+ 1 108.0808 1.29
  117.0573 C8H7N+ 1 117.0573 -0.06
  118.0652 C8H8N+ 1 118.0651 0.46
  120.0808 C8H10N+ 1 120.0808 0.56
  129.0702 C10H9+ 1 129.0699 2.45
  131.0731 C9H9N+ 1 131.073 0.92
  132.0808 C9H10N+ 1 132.0808 -0.02
  134.0965 C9H12N+ 1 134.0964 0.65
  144.081 C10H10N+ 1 144.0808 1.53
  146.0965 C10H12N+ 1 146.0964 0.63
  163.123 C10H15N2+ 1 163.123 -0.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0651 24619.4 2
  80.0495 226507.4 25
  82.0652 97613.5 10
  84.0808 29642.3 3
  92.0496 89672.4 10
  94.0652 1497073.6 168
  108.0809 39014.7 4
  117.0573 31178.5 3
  118.0652 259813 29
  120.0808 1294476.9 145
  129.0702 13933.2 1
  131.0731 75415.8 8
  132.0808 25659.3 2
  134.0965 791229.4 88
  144.081 61275.9 6
  146.0965 3063605.2 343
  163.123 8898446 999
//