ACCESSION: MSBNK-NaToxAq-NA001505
RECORD_TITLE: Coniine; LC-ESI-ITFT; MS2; CE: 55%; 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 25

CH$NAME: Coniine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₇N
CH$EXACT_MASS: 127.1361
CH$SMILES: CCC[C@H]1CCCCN1
CH$IUPAC: InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1
CH$LINK: INCHIKEY NDNUANOUGZGEPO-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:441072
CH$LINK: COMPTOX DTXSID8041795

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 0.680 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 128.1432
MS$FOCUSED_ION: PRECURSOR_M/Z 128.1434
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$SPLASH: splash10-014i-9100000000-eca9cb5ffe947dad5151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.64
  57.0697 C4H9+ 1 57.0699 -3.35
  67.0542 C5H7+ 1 67.0542 -0.94
  69.0698 C5H9+ 1 69.0699 -1.12
  83.0854 C6H11+ 1 83.0855 -1.07
  111.1168 C8H15+ 1 111.1168 -0.59
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  55.0541 84194.1 13
  57.0697 64366 10
  67.0542 106352.2 16
  69.0698 6366124 999
  83.0854 71009.3 11
  111.1168 782269.6 122
//