ACCESSION: MSBNK-NaToxAq-NA001439
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00l6-4900000000-df1a252b8e48e2553c30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.53
67.0542 C5H7+ 1 67.0542 -0.26
70.0651 C4H8N+ 1 70.0651 0.13
77.0388 C6H5+ 1 77.0386 3.13
79.0416 C5H5N+ 1 79.0417 -0.16
79.0543 C6H7+ 1 79.0542 1.25
80.0495 C5H6N+ 1 80.0495 0.29
82.0652 C5H8N+ 1 82.0651 0.57
84.0808 C5H10N+ 1 84.0808 0.11
91.0543 C7H7+ 1 91.0542 0.61
92.0495 C6H6N+ 1 92.0495 0.36
93.0573 C6H7N+ 1 93.0573 0.03
94.0651 C6H8N+ 1 94.0651 0.1
103.0544 C8H7+ 1 103.0542 1.42
105.07 C8H9+ 1 105.0699 1.05
106.0651 C7H8N+ 1 106.0651 -0.29
107.073 C7H9N+ 1 107.073 0.01
108.0809 C7H10N+ 1 108.0808 0.87
117.0574 C8H7N+ 1 117.0573 0.47
118.0651 C8H8N+ 1 118.0651 0.09
119.0731 C8H9N+ 1 119.073 1.12
119.0854 C9H11+ 1 119.0855 -0.7
120.0808 C8H10N+ 1 120.0808 -0.02
128.062 C10H8+ 1 128.0621 -0.54
129.0699 C10H9+ 1 129.0699 0.17
130.0652 C9H8N+ 1 130.0651 0.3
131.073 C9H9N+ 1 131.073 0.05
132.0808 C9H10N+ 1 132.0808 -0.07
133.0887 C9H11N+ 1 133.0886 0.62
134.0965 C9H12N+ 1 134.0964 0.3
144.0808 C10H10N+ 1 144.0808 0.31
146.0965 C10H12N+ 1 146.0964 0.47
163.1231 C10H15N2+ 1 163.123 0.57
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0385 16203.3 44
67.0542 5494 15
70.0651 8318 22
77.0388 1247.4 3
79.0416 1945.4 5
79.0543 2610.3 7
80.0495 55262.8 151
82.0652 11763.1 32
84.0808 16026.6 43
91.0543 27974.4 76
92.0495 355317 973
93.0573 47839.2 131
94.0651 337063.9 923
103.0544 2030.1 5
105.07 2961.3 8
106.0651 27431.9 75
107.073 14230 38
108.0809 1881.2 5
117.0574 118207.9 323
118.0651 364572.1 999
119.0731 7796.2 21
119.0854 3353.7 9
120.0808 145341.5 398
128.062 2114.8 5
129.0699 16842.2 46
130.0652 106320.5 291
131.073 128686 352
132.0808 20878.6 57
133.0887 2881.9 7
134.0965 130647.2 357
144.0808 50589.6 138
146.0965 256731.1 703
163.1231 318097.3 871
//
