ACCESSION: MSBNK-NaToxAq-NA001062
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 HCD
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$SPLASH: splash10-03di-2900000000-382afb3534858c30e82d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.58
67.0542 C5H7+ 1 67.0542 -0.84
70.0652 C4H8N+ 1 70.0651 0.49
80.0495 C5H6N+ 1 80.0495 0.51
82.0652 C5H8N+ 1 82.0651 0.56
84.0808 C5H10N+ 1 84.0808 0.41
91.0542 C7H7+ 1 91.0542 -0.25
92.0495 C6H6N+ 1 92.0495 0.49
93.0573 C6H7N+ 1 93.0573 0.05
94.0651 C6H8N+ 1 94.0651 0.18
106.065 C7H8N+ 1 106.0651 -1
107.073 C7H9N+ 1 107.073 0.86
108.0809 C7H10N+ 1 108.0808 0.92
117.0573 C8H7N+ 1 117.0573 0.16
118.0651 C8H8N+ 1 118.0651 0.02
119.0731 C8H9N+ 1 119.073 1.55
120.0808 C8H10N+ 1 120.0808 0.06
129.0699 C10H9+ 1 129.0699 -0.11
130.0651 C9H8N+ 1 130.0651 -0.08
131.0729 C9H9N+ 1 131.073 -0.08
132.0807 C9H10N+ 1 132.0808 -0.53
133.0885 C9H11N+ 1 133.0886 -1.09
134.0964 C9H12N+ 1 134.0964 0.07
144.0808 C10H10N+ 1 144.0808 0.37
146.0965 C10H12N+ 1 146.0964 0.26
163.123 C10H15N2+ 1 163.123 0.18
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0385 22592 9
67.0542 7757.7 3
70.0652 16287 7
80.0495 107693.4 47
82.0652 33260.6 14
84.0808 25545 11
91.0542 9230 4
92.0495 497029.2 219
93.0573 16867.5 7
94.0651 544630.6 240
106.065 16431.8 7
107.073 7480.7 3
108.0809 4375.7 1
117.0573 119417.1 52
118.0651 455063.7 200
119.0731 3638 1
120.0808 322778.6 142
129.0699 17411.5 7
130.0651 67155.3 29
131.0729 152350.8 67
132.0807 13764.2 6
133.0885 3112.4 1
134.0964 281609.2 124
144.0808 58924.7 25
146.0965 789087.5 347
163.123 2266638.5 999
//