ACCESSION: MSBNK-NaToxAq-NA001703
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 0.481 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1958
MS$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$SPLASH: splash10-00kf-6900000000-7ad7cfe1af1513e65ef4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.78
  67.0543 C5H7+ 1 67.0542 0.77
  77.0387 C6H5+ 1 77.0386 1.76
  78.0338 C5H4N+ 1 78.0338 0.27
  79.0417 C5H5N+ 1 79.0417 1.09
  80.0496 C5H6N+ 1 80.0495 1.51
  84.0809 C5H10N+ 1 84.0808 1.3
  90.0465 C7H6+ 1 90.0464 1.18
  91.0543 C7H7+ 1 91.0542 0.97
  92.0496 C6H6N+ 1 92.0495 1.13
  93.0574 C6H7N+ 1 93.0573 0.8
  94.0652 C6H8N+ 1 94.0651 1.26
  104.0493 C7H6N+ 1 104.0495 -1.59
  105.0701 C8H9+ 1 105.0699 1.9
  106.0653 C7H8N+ 1 106.0651 1.35
  107.0728 C7H9N+ 1 107.073 -1.27
  115.0547 C9H7+ 1 115.0542 4.06
  117.0574 C8H7N+ 1 117.0573 1.22
  118.0652 C8H8N+ 1 118.0651 1.03
  119.0731 C8H9N+ 1 119.073 1.1
  120.0808 C8H10N+ 1 120.0808 0.52
  128.0623 C10H8+ 1 128.0621 1.64
  129.0698 C10H9+ 1 129.0699 -0.74
  130.0653 C9H8N+ 1 130.0651 1.05
  131.0731 C9H9N+ 1 131.073 1.16
  132.081 C9H10N+ 1 132.0808 1.38
  134.0968 C9H12N+ 1 134.0964 2.86
  143.0733 C10H9N+ 1 143.073 2.21
  144.0809 C10H10N+ 1 144.0808 0.71
  146.0967 C10H12N+ 1 146.0964 1.99
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  65.0386 18664.8 173
  67.0543 3384.9 31
  77.0387 3332.9 31
  78.0338 2119.5 19
  79.0417 8430.4 78
  80.0496 11640.6 108
  84.0809 4809.2 44
  90.0465 6662.2 61
  91.0543 96545.7 898
  92.0496 72029.5 670
  93.0574 52168.9 485
  94.0652 21765.2 202
  104.0493 1902.4 17
  105.0701 1560.8 14
  106.0653 18829.9 175
  107.0728 1236.8 11
  115.0547 1501.1 13
  117.0574 107373 999
  118.0652 105994.6 986
  119.0731 1534.1 14
  120.0808 8531.8 79
  128.0623 2016.9 18
  129.0698 1255.8 11
  130.0653 93940.4 874
  131.0731 15483.8 144
  132.081 10160.4 94
  134.0968 2068.7 19
  143.0733 2729.6 25
  144.0809 11430.7 106
  146.0967 2500.7 23
//