MassBank Record: MSBNK-NaToxAq-NA001187
ACCESSION: MSBNK-NaToxAq-NA001187
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03di-1900000000-d8bc8c8f3127d6a8a375
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.25
70.0652 C4H8N+ 1 70.0651 0.59
80.0495 C5H6N+ 1 80.0495 0.42
82.0651 C5H8N+ 1 82.0651 -0.27
84.0808 C5H10N+ 1 84.0808 0.78
92.0495 C6H6N+ 1 92.0495 0.68
94.0652 C6H8N+ 1 94.0651 0.48
106.065 C7H8N+ 1 106.0651 -0.73
117.0573 C8H7N+ 1 117.0573 -0.08
118.0652 C8H8N+ 1 118.0651 0.3
120.0808 C8H10N+ 1 120.0808 0.16
129.0697 C10H9+ 1 129.0699 -1.06
130.0651 C9H8N+ 1 130.0651 -0.2
131.073 C9H9N+ 1 131.073 0.03
132.0807 C9H10N+ 1 132.0808 -0.29
134.0965 C9H12N+ 1 134.0964 0.55
144.081 C10H10N+ 1 144.0808 1.81
146.0965 C10H12N+ 1 146.0964 0.77
163.1231 C10H15N2+ 1 163.123 0.64
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0384 9257.5 3
70.0652 5778.2 1
80.0495 60923.6 20
82.0651 18911.3 6
84.0808 9793.5 3
92.0495 182844.7 61
94.0652 267079.8 89
106.065 4258.2 1
117.0573 29771.2 9
118.0652 164557.5 54
120.0808 196548 65
129.0697 7338.8 2
130.0651 14162.4 4
131.073 45750.1 15
132.0807 5035.9 1
134.0965 159924.4 53
144.081 20791.6 6
146.0965 519588.8 173
163.1231 2990368.5 999
//