ACCESSION: MSBNK-NaToxAq-NA001441
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 HCD
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 0.423 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$SPLASH: splash10-00l6-4900000000-af98541fd91045aac341
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.76
  67.0542 C5H7+ 1 67.0542 -0.6
  70.0651 C4H8N+ 1 70.0651 -0.41
  79.0418 C5H5N+ 1 79.0417 1.77
  79.0541 C6H7+ 1 79.0542 -2.12
  80.0495 C5H6N+ 1 80.0495 -0.19
  82.0651 C5H8N+ 1 82.0651 -0.46
  84.0807 C5H10N+ 1 84.0808 -0.35
  91.0542 C7H7+ 1 91.0542 -0.14
  92.0495 C6H6N+ 1 92.0495 -0.22
  93.0573 C6H7N+ 1 93.0573 -0.38
  94.0651 C6H8N+ 1 94.0651 -0.31
  103.0541 C8H7+ 1 103.0542 -1.47
  105.07 C8H9+ 1 105.0699 1.12
  106.065 C7H8N+ 1 106.0651 -0.79
  107.0728 C7H9N+ 1 107.073 -1.28
  117.0573 C8H7N+ 1 117.0573 -0.05
  118.0651 C8H8N+ 1 118.0651 -0.42
  119.0727 C8H9N+ 1 119.073 -1.89
  119.0856 C9H11+ 1 119.0855 0.33
  120.0807 C8H10N+ 1 120.0808 -0.4
  128.0621 C10H8+ 1 128.0621 0.41
  129.0699 C10H9+ 1 129.0699 0.05
  130.0651 C9H8N+ 1 130.0651 -0.41
  131.0729 C9H9N+ 1 131.073 -0.53
  132.0808 C9H10N+ 1 132.0808 -0.18
  133.0886 C9H11N+ 1 133.0886 -0.29
  134.0964 C9H12N+ 1 134.0964 -0.16
  144.0808 C10H10N+ 1 144.0808 0.2
  146.0964 C10H12N+ 1 146.0964 -0.05
  163.123 C10H15N2+ 1 163.123 0.2
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0385 25546.1 32
  67.0542 11259.6 14
  70.0651 14237.2 18
  79.0418 4289.9 5
  79.0541 4518.8 5
  80.0495 90592.1 115
  82.0651 15790.8 20
  84.0807 28405.8 36
  91.0542 108646 138
  92.0495 646967.7 822
  93.0573 121919 155
  94.0651 447930.6 569
  103.0541 5509.3 7
  105.07 7265 9
  106.065 49840.5 63
  107.0728 17783.8 22
  117.0573 292143.2 371
  118.0651 785769.1 999
  119.0727 12587.6 16
  119.0856 5010.7 6
  120.0807 198979.2 252
  128.0621 8515.6 10
  129.0699 25319.4 32
  130.0651 261656.4 332
  131.0729 247519.9 314
  132.0808 44893.7 57
  133.0886 4928.4 6
  134.0964 177345 225
  144.0808 97451.3 123
  146.0964 300768 382
  163.123 250146.4 318
//