ACCESSION: MSBNK-NaToxAq-NA001937
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 0.468 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1955
MS$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$SPLASH: splash10-00kf-6900000000-19413ba5588a566c322d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.25
67.0542 C5H7+ 1 67.0542 -1.02
70.065 C4H8N+ 1 70.0651 -1.33
77.0386 C6H5+ 1 77.0386 0.04
78.0338 C5H4N+ 1 78.0338 -0.86
79.0416 C5H5N+ 1 79.0417 -0.72
79.0541 C6H7+ 1 79.0542 -1.14
80.0494 C5H6N+ 1 80.0495 -0.4
82.0649 C5H8N+ 1 82.0651 -3.09
84.0807 C5H10N+ 1 84.0808 -0.99
90.0465 C7H6+ 1 90.0464 0.55
91.0542 C7H7+ 1 91.0542 -0.66
92.0494 C6H6N+ 1 92.0495 -0.64
93.0572 C6H7N+ 1 93.0573 -0.92
94.0651 C6H8N+ 1 94.0651 -0.75
103.054 C8H7+ 1 103.0542 -2.09
104.0494 C7H6N+ 1 104.0495 -0.35
105.0699 C8H9+ 1 105.0699 -0.07
106.065 C7H8N+ 1 106.0651 -0.89
107.0729 C7H9N+ 1 107.073 -0.23
115.0543 C9H7+ 1 115.0542 0.32
117.0572 C8H7N+ 1 117.0573 -0.52
118.065 C8H8N+ 1 118.0651 -0.79
120.0807 C8H10N+ 1 120.0808 -0.66
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 0.01
130.065 C9H8N+ 1 130.0651 -0.92
131.0728 C9H9N+ 1 131.073 -0.93
132.0806 C9H10N+ 1 132.0808 -1.04
134.0964 C9H12N+ 1 134.0964 -0.36
143.0729 C10H9N+ 1 143.073 -0.34
144.0806 C10H10N+ 1 144.0808 -0.98
146.0962 C10H12N+ 1 146.0964 -1.28
155.0606 C10H7N2+ 1 155.0604 1.53
163.1227 C10H15N2+ 1 163.123 -1.69
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0385 42793.8 87
67.0542 7054.5 14
70.065 3732.6 7
77.0386 6841.5 13
78.0338 3614.7 7
79.0416 16264.5 33
79.0541 4429 9
80.0494 42424.1 86
82.0649 2923.1 5
84.0807 18564.2 37
90.0465 6623.4 13
91.0542 240978.1 492
92.0494 326225.4 667
93.0572 178609.7 365
94.0651 148347 303
103.054 4058.5 8
104.0494 6457.8 13
105.0699 5746.4 11
106.065 57908.4 118
107.0729 6888.5 14
115.0543 3960.1 8
117.0572 339262.5 693
118.065 488500.9 999
120.0807 60734.1 124
128.0621 13455.3 27
129.0699 13063 26
130.065 283262.6 579
131.0728 96884.5 198
132.0806 47628.8 97
134.0964 25295.8 51
143.0729 3748.4 7
144.0806 59375.2 121
146.0962 31626.8 64
155.0606 3594.9 7
163.1227 11388 23
//
