ACCESSION: MSBNK-NaToxAq-NA001315
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-0002-3900000000-957820ee12db3f57e884
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.52
79.0543 C6H7+ 1 79.0542 0.39
80.0495 C5H6N+ 1 80.0495 0
82.0651 C5H8N+ 1 82.0651 0.01
84.0808 C5H10N+ 1 84.0808 0.2
92.0495 C6H6N+ 1 92.0495 0.12
93.057 C6H7N+ 1 93.0573 -3.42
94.0651 C6H8N+ 1 94.0651 -0.15
106.065 C7H8N+ 1 106.0651 -0.87
108.0808 C7H10N+ 1 108.0808 0.09
117.0573 C8H7N+ 1 117.0573 -0.31
118.0651 C8H8N+ 1 118.0651 -0.04
119.0856 C9H11+ 1 119.0855 0.71
120.0808 C8H10N+ 1 120.0808 -0.21
129.0699 C10H9+ 1 129.0699 0.05
130.0653 C9H8N+ 1 130.0651 1.35
131.073 C9H9N+ 1 131.073 0.05
132.0809 C9H10N+ 1 132.0808 0.74
134.0964 C9H12N+ 1 134.0964 -0.16
135.0915 C8H11N2+ 1 135.0917 -0.93
136.1119 C9H14N+ 1 136.1121 -1.15
144.0809 C10H10N+ 1 144.0808 0.62
146.0964 C10H12N+ 1 146.0964 -0.16
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
70.0651 23387.4 6
79.0543 4437.6 1
80.0495 277552.3 77
82.0651 124996 35
84.0808 33335.1 9
92.0495 113819.5 31
93.057 3831.1 1
94.0651 1734752 486
106.065 11978.6 3
108.0808 44910 12
117.0573 37880.9 10
118.0651 337487.4 94
119.0856 4331.6 1
120.0808 1487293.8 417
129.0699 20862.5 5
130.0653 8414.6 2
131.073 97476.9 27
132.0809 23471.1 6
134.0964 952243.8 267
135.0915 6023.7 1
136.1119 4966.9 1
144.0809 75081.3 21
146.0964 3561262 999
//
