ACCESSION: MSBNK-NaToxAq-NA001061
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-01ot-2900000000-3e1887a70b713b830cb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.06
80.0495 C5H6N+ 1 80.0495 0.7
82.0652 C5H8N+ 1 82.0651 0.93
84.0809 C5H10N+ 1 84.0808 1.41
92.0496 C6H6N+ 1 92.0495 0.91
93.0569 C6H7N+ 1 93.0573 -3.81
94.0652 C6H8N+ 1 94.0651 0.59
96.0807 C6H10N+ 1 96.0808 -0.64
106.0651 C7H8N+ 1 106.0651 0.15
108.0808 C7H10N+ 1 108.0808 0.64
117.0573 C8H7N+ 1 117.0573 0.35
118.0652 C8H8N+ 1 118.0651 0.6
119.0857 C9H11+ 1 119.0855 1.4
120.0808 C8H10N+ 1 120.0808 0.44
129.0698 C10H9+ 1 129.0699 -0.46
130.0652 C9H8N+ 1 130.0651 0.5
131.073 C9H9N+ 1 131.073 0.5
132.0809 C9H10N+ 1 132.0808 0.86
134.0965 C9H12N+ 1 134.0964 0.52
135.0921 C8H11N2+ 1 135.0917 2.81
144.081 C10H10N+ 1 144.0808 1.43
146.0965 C10H12N+ 1 146.0964 0.47
163.123 C10H15N2+ 1 163.123 0.46
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
70.0651 26257.6 7
80.0495 246581.4 70
82.0652 119777.1 34
84.0809 34524.1 9
92.0496 115020 33
93.0569 4393 1
94.0652 1673692.6 480
96.0807 6368.9 1
106.0651 13367.2 3
108.0808 43513.8 12
117.0573 35184.1 10
118.0652 331275.9 95
119.0857 4822.6 1
120.0808 1436985.9 412
129.0698 19683.3 5
130.0652 8733.2 2
131.073 107005 30
132.0809 22693.9 6
134.0965 928346.9 266
135.0921 7021.4 2
144.081 72973 20
146.0965 3480594 999
163.123 2651735.5 761
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