ACCESSION: MSBNK-NaToxAq-NA001190
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 233.2013
MS$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$SPLASH: splash10-0002-3900000000-6a3bb4f5b78c4a8c87d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.95
70.0651 C4H8N+ 1 70.0651 -0.39
80.0495 C5H6N+ 1 80.0495 0.61
82.0652 C5H8N+ 1 82.0651 0.75
84.0808 C5H10N+ 1 84.0808 0.87
91.054 C7H7+ 1 91.0542 -2.58
92.0496 C6H6N+ 1 92.0495 1.01
94.0652 C6H8N+ 1 94.0651 0.48
96.0807 C6H10N+ 1 96.0808 -1.07
106.0652 C7H8N+ 1 106.0651 0.57
108.0808 C7H10N+ 1 108.0808 0.56
117.0574 C8H7N+ 1 117.0573 0.57
118.0652 C8H8N+ 1 118.0651 0.43
119.0858 C9H11+ 1 119.0855 2.45
120.0808 C8H10N+ 1 120.0808 0.35
129.07 C10H9+ 1 129.0699 1.31
130.0654 C9H8N+ 1 130.0651 1.91
131.073 C9H9N+ 1 131.073 0.38
132.0809 C9H10N+ 1 132.0808 0.86
134.0965 C9H12N+ 1 134.0964 0.55
135.0917 C8H11N2+ 1 135.0917 -0.1
144.081 C10H10N+ 1 144.0808 1.38
146.0965 C10H12N+ 1 146.0964 0.56
163.1231 C10H15N2+ 1 163.123 0.64
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
67.0543 5625.8 1
70.0651 31855 7
80.0495 290530.3 69
82.0652 132622.4 31
84.0808 33773.3 8
91.054 5189.7 1
92.0496 136157.2 32
94.0652 2057501.1 490
96.0807 6052 1
106.0652 18470.7 4
108.0808 55759.7 13
117.0574 39828.4 9
118.0652 395629.8 94
119.0858 7033.3 1
120.0808 1767061.5 421
129.07 27053.4 6
130.0654 12509 2
131.073 114607.4 27
132.0809 32218.4 7
134.0965 1116776.8 266
135.0917 11002.9 2
144.081 83066.7 19
146.0965 4191513.8 999
163.1231 173164 41
//
