MassBank Record: MSBNK-NaToxAq-NA000938
ACCESSION: MSBNK-NaToxAq-NA000938
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 233.2012
MS$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$SPLASH: splash10-03di-0900000000-20e90bdf86395ef24627
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.83
80.0495 C5H6N+ 1 80.0495 0.6
82.0652 C5H8N+ 1 82.0651 0.67
84.0809 C5H10N+ 1 84.0808 1.64
92.0495 C6H6N+ 1 92.0495 0.76
94.0652 C6H8N+ 1 94.0651 0.69
108.081 C7H10N+ 1 108.0808 2.35
117.0574 C8H7N+ 1 117.0573 0.92
118.0652 C8H8N+ 1 118.0651 0.46
120.0808 C8H10N+ 1 120.0808 0.56
130.0652 C9H8N+ 1 130.0651 0.58
131.073 C9H9N+ 1 131.073 0.45
134.0965 C9H12N+ 1 134.0964 0.65
144.081 C10H10N+ 1 144.0808 1.53
146.0965 C10H12N+ 1 146.0964 0.73
163.123 C10H15N2+ 1 163.123 -0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
70.0651 10197.3 1
80.0495 67422.5 8
82.0652 36261.6 4
84.0809 11185.9 1
92.0495 19895.1 2
94.0652 448991.3 59
108.081 9239.4 1
117.0574 13839.4 1
118.0652 83405.4 11
120.0808 434015.2 57
130.0652 16593.3 2
131.073 28299.1 3
134.0965 239338.7 31
144.081 27810.3 3
146.0965 1014977.8 134
163.123 7539177.5 999
//