ACCESSION: MSBNK-NaToxAq-NA001442
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 163.123
MS$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$SPLASH: splash10-0002-3900000000-e5d0f52d564f716ea030
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.17
70.0652 C4H8N+ 1 70.0651 0.89
80.0495 C5H6N+ 1 80.0495 0.67
82.0652 C5H8N+ 1 82.0651 0.75
84.0809 C5H10N+ 1 84.0808 1.29
92.0496 C6H6N+ 1 92.0495 1.03
93.0576 C6H7N+ 1 93.0573 2.73
94.0652 C6H8N+ 1 94.0651 0.58
106.065 C7H8N+ 1 106.0651 -1.08
108.0808 C7H10N+ 1 108.0808 -0.12
117.0574 C8H7N+ 1 117.0573 0.74
118.0652 C8H8N+ 1 118.0651 0.67
120.0808 C8H10N+ 1 120.0808 0.62
129.0702 C10H9+ 1 129.0699 2.3
130.0654 C9H8N+ 1 130.0651 2.41
131.073 C9H9N+ 1 131.073 0.63
132.081 C9H10N+ 1 132.0808 1.43
134.0965 C9H12N+ 1 134.0964 0.75
135.0917 C8H11N2+ 1 135.0917 0.43
136.1121 C9H14N+ 1 136.1121 0.08
144.0809 C10H10N+ 1 144.0808 1.15
146.0965 C10H12N+ 1 146.0964 0.78
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
67.0541 4682.2 1
70.0652 23212 7
80.0495 224235.5 71
82.0652 100136.7 32
84.0809 29480.5 9
92.0496 101877.8 32
93.0576 5939.3 1
94.0652 1536488.5 491
106.065 11698.4 3
108.0808 37998 12
117.0574 32344.5 10
118.0652 299313.9 95
120.0808 1300886.5 416
129.0702 17112.9 5
130.0654 5401.5 1
131.073 81334.5 26
132.081 22279.8 7
134.0965 802657.8 256
135.0917 6910.8 2
136.1121 4560.4 1
144.0809 59602.9 19
146.0965 3122876.8 999
//
