ACCESSION: MSBNK-NaToxAq-NA001318
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00kf-5900000000-e83947b7dcd27ba1a90d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 0.31
70.0652 C4H8N+ 1 70.0651 0.78
77.0386 C6H5+ 1 77.0386 0.36
79.0416 C5H5N+ 1 79.0417 -0.45
79.0543 C6H7+ 1 79.0542 1.54
80.0495 C5H6N+ 1 80.0495 0.48
82.0652 C5H8N+ 1 82.0651 0.94
84.0808 C5H10N+ 1 84.0808 0.47
91.0543 C7H7+ 1 91.0542 0.44
92.0495 C6H6N+ 1 92.0495 0.28
93.0573 C6H7N+ 1 93.0573 0.03
94.0651 C6H8N+ 1 94.0651 0.02
103.0542 C8H7+ 1 103.0542 0.09
105.0698 C8H9+ 1 105.0699 -0.62
106.0651 C7H8N+ 1 106.0651 -0.15
107.0729 C7H9N+ 1 107.073 -0.06
117.0573 C8H7N+ 1 117.0573 0.34
118.0651 C8H8N+ 1 118.0651 -0.04
119.0729 C8H9N+ 1 119.073 -0.16
119.0855 C9H11+ 1 119.0855 -0.25
120.0808 C8H10N+ 1 120.0808 -0.08
128.0621 C10H8+ 1 128.0621 0.53
129.0699 C10H9+ 1 129.0699 0.17
130.0651 C9H8N+ 1 130.0651 0.06
131.0729 C9H9N+ 1 131.073 -0.06
132.0808 C9H10N+ 1 132.0808 0.05
133.0885 C9H11N+ 1 133.0886 -0.98
134.0965 C9H12N+ 1 134.0964 0.3
135.0918 C8H11N2+ 1 135.0917 0.77
144.0809 C10H10N+ 1 144.0808 0.52
146.0965 C10H12N+ 1 146.0964 0.37
163.1231 C10H15N2+ 1 163.123 0.57
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0385 22540.4 50
67.0542 5893.5 13
70.0652 4615.5 10
77.0386 4328.5 9
79.0416 6989.5 15
79.0543 4452.6 10
80.0495 44793.8 101
82.0652 4979.8 11
84.0808 15899.9 35
91.0543 108925.9 245
92.0495 334211.3 754
93.0573 108310.6 244
94.0651 193113.4 436
103.0542 3339.7 7
105.0698 3581.2 8
106.0651 46761.8 105
107.0729 9917.9 22
117.0573 205352.2 463
118.0651 442390.9 999
119.0729 8307.9 18
119.0855 2509.5 5
120.0808 87172.4 196
128.0621 10121.9 22
129.0699 14048.5 31
130.0651 191809.4 433
131.0729 121623.3 274
132.0808 36922.7 83
133.0885 2471.6 5
134.0965 58381.8 131
135.0918 1205.5 2
144.0809 55915.9 126
146.0965 82389.3 186
163.1231 41685.1 94
//
