ACCESSION: MSBNK-NaToxAq-NA001699
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 0.481 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1958
MS$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$SPLASH: splash10-00kf-5900000000-1c7ecddc781b3047a08d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.27
67.0542 C5H7+ 1 67.0542 -1.05
70.0651 C4H8N+ 1 70.0651 -0.76
77.0387 C6H5+ 1 77.0386 1.07
78.0338 C5H4N+ 1 78.0338 -0.51
79.0416 C5H5N+ 1 79.0417 -0.07
79.0543 C6H7+ 1 79.0542 0.48
80.0495 C5H6N+ 1 80.0495 0.46
82.0651 C5H8N+ 1 82.0651 -0.13
84.0809 C5H10N+ 1 84.0808 1.03
90.0462 C7H6+ 1 90.0464 -2.21
91.0542 C7H7+ 1 91.0542 0.22
92.0495 C6H6N+ 1 92.0495 0.22
93.0573 C6H7N+ 1 93.0573 -0.1
94.0651 C6H8N+ 1 94.0651 0.04
103.0542 C8H7+ 1 103.0542 0.05
104.0494 C7H6N+ 1 104.0495 -0.35
105.0697 C8H9+ 1 105.0699 -2.02
106.0651 C7H8N+ 1 106.0651 -0.01
107.073 C7H9N+ 1 107.073 0.15
115.0542 C9H7+ 1 115.0542 0.02
117.0573 C8H7N+ 1 117.0573 0.31
118.0651 C8H8N+ 1 118.0651 0.06
119.073 C8H9N+ 1 119.073 0.01
120.0808 C8H10N+ 1 120.0808 0.01
128.062 C10H8+ 1 128.0621 -0.74
129.0701 C10H9+ 1 129.0699 1.39
130.0651 C9H8N+ 1 130.0651 0
131.0729 C9H9N+ 1 131.073 -0.12
132.0807 C9H10N+ 1 132.0808 -0.23
134.0964 C9H12N+ 1 134.0964 0.13
143.0726 C10H9N+ 1 143.073 -2.7
144.0808 C10H10N+ 1 144.0808 0.19
146.0965 C10H12N+ 1 146.0964 0.53
155.0604 C10H7N2+ 1 155.0604 0.32
163.1231 C10H15N2+ 1 163.123 0.83
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0386 35076.4 61
67.0542 8686.6 15
70.0651 4581.7 8
77.0387 6697.4 11
78.0338 3811.5 6
79.0416 18107.4 31
79.0543 3638.9 6
80.0495 58050.9 101
82.0651 3011.1 5
84.0809 23079.7 40
90.0462 5572.1 9
91.0542 220661.1 386
92.0495 402663.2 705
93.0573 159082.6 278
94.0651 179888.7 315
103.0542 5330.3 9
104.0494 5665 9
105.0697 6237.4 10
106.0651 72195 126
107.073 8520.1 14
115.0542 4906.3 8
117.0573 357135.8 626
118.0651 569855 999
119.073 9446.1 16
120.0808 78093.6 136
128.062 11936.1 20
129.0701 13604.5 23
130.0651 304560.7 533
131.0729 135949.2 238
132.0807 52500.1 92
134.0964 38133.4 66
143.0726 3872.9 6
144.0808 69082.5 121
146.0965 56893.9 99
155.0604 5760.4 10
163.1231 17084.7 29
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