ACCESSION: MSBNK-NaToxAq-NA001191
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 HCD
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$FOCUSED_ION: BASE_PEAK 233.2013
MS$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$SPLASH: splash10-029y-3900000000-56b08f5b698c499de2f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.96
67.0542 C5H7+ 1 67.0542 -0.87
70.0651 C4H8N+ 1 70.0651 -0.5
80.0495 C5H6N+ 1 80.0495 0.33
82.0652 C5H8N+ 1 82.0651 0.66
84.0808 C5H10N+ 1 84.0808 0.24
91.0543 C7H7+ 1 91.0542 0.61
92.0495 C6H6N+ 1 92.0495 0.35
93.0573 C6H7N+ 1 93.0573 0.32
94.0651 C6H8N+ 1 94.0651 0.15
106.0652 C7H8N+ 1 106.0651 0.86
107.0729 C7H9N+ 1 107.073 -0.08
108.0805 C7H10N+ 1 108.0808 -2.12
117.0573 C8H7N+ 1 117.0573 0.24
118.0651 C8H8N+ 1 118.0651 -0.08
119.0728 C8H9N+ 1 119.073 -1.56
119.0854 C9H11+ 1 119.0855 -1.01
120.0808 C8H10N+ 1 120.0808 -0.16
129.0699 C10H9+ 1 129.0699 0.24
130.0651 C9H8N+ 1 130.0651 -0.09
131.0729 C9H9N+ 1 131.073 -0.08
132.0808 C9H10N+ 1 132.0808 0.52
133.0885 C9H11N+ 1 133.0886 -0.39
134.0964 C9H12N+ 1 134.0964 0.09
135.0916 C8H11N2+ 1 135.0917 -0.89
144.0809 C10H10N+ 1 144.0808 0.64
146.0965 C10H12N+ 1 146.0964 0.25
163.123 C10H15N2+ 1 163.123 0.36
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0385 24735.1 26
67.0542 7898.2 8
70.0651 13017.3 13
80.0495 103763.3 109
82.0652 25726.3 27
84.0808 27831.9 29
91.0543 26424.4 27
92.0495 555597.4 584
93.0573 38929.3 40
94.0651 510063.6 536
106.0652 24603.1 25
107.0729 8188.1 8
108.0805 3997.9 4
117.0573 167613.1 176
118.0651 609986.1 641
119.0728 6847.9 7
119.0854 5894.5 6
120.0808 243288.9 256
129.0699 24788.6 26
130.0651 123367.1 129
131.0729 197515.3 207
132.0808 23293.3 24
133.0885 6551.6 6
134.0964 247061.3 259
135.0916 2758 2
144.0809 79458.7 83
146.0965 551363.2 580
163.123 949314.2 999
//
