ACCESSION: MSBNK-NaToxAq-NA001575
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 0.419 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 233.201
MS$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$SPLASH: splash10-0002-3900000000-154d929726b1332352c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.3
80.0495 C5H6N+ 1 80.0495 0.9
82.0652 C5H8N+ 1 82.0651 1.05
84.0809 C5H10N+ 1 84.0808 1.54
91.054 C7H7+ 1 91.0542 -2.2
92.0496 C6H6N+ 1 92.0495 1.01
93.0572 C6H7N+ 1 93.0573 -0.74
94.0652 C6H8N+ 1 94.0651 0.7
106.0652 C7H8N+ 1 106.0651 0.94
108.0808 C7H10N+ 1 108.0808 0.37
117.0573 C8H7N+ 1 117.0573 0.04
118.0652 C8H8N+ 1 118.0651 0.75
119.0857 C9H11+ 1 119.0855 1.68
120.0808 C8H10N+ 1 120.0808 0.62
129.07 C10H9+ 1 129.0699 0.82
130.0652 C9H8N+ 1 130.0651 0.84
131.0731 C9H9N+ 1 131.073 0.83
132.0809 C9H10N+ 1 132.0808 0.7
134.0965 C9H12N+ 1 134.0964 0.7
135.0916 C8H11N2+ 1 135.0917 -0.41
136.1122 C9H14N+ 1 136.1121 0.92
144.0811 C10H10N+ 1 144.0808 1.97
146.0965 C10H12N+ 1 146.0964 0.59
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
70.0651 29086.4 7
80.0495 272094.4 68
82.0652 123038.6 31
84.0809 35119.4 8
91.054 4814 1
92.0496 130640.2 33
93.0572 8491.8 2
94.0652 1938928 490
106.0652 16744.7 4
108.0808 51414.5 13
117.0573 34831.5 8
118.0652 362165.9 91
119.0857 5896.4 1
120.0808 1650876.4 417
129.07 21180 5
130.0652 10275.3 2
131.0731 103882 26
132.0809 26407.9 6
134.0965 1022939.8 258
135.0916 11118 2
136.1122 6707.5 1
144.0811 70831.8 17
146.0965 3951004 999
//
