ACCESSION: MSBNK-NaToxAq-NA001578
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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 0.419 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 233.201
MS$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$SPLASH: splash10-00kf-5900000000-46e1d153fb61a6e8c517
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.88
67.0542 C5H7+ 1 67.0542 -0.51
70.0651 C4H8N+ 1 70.0651 -1.01
77.0386 C6H5+ 1 77.0386 0.04
79.0416 C5H5N+ 1 79.0417 -0.2
79.0541 C6H7+ 1 79.0542 -1.2
80.0495 C5H6N+ 1 80.0495 -0.05
82.0651 C5H8N+ 1 82.0651 0.03
84.0807 C5H10N+ 1 84.0808 -0.36
91.0542 C7H7+ 1 91.0542 -0.27
92.0495 C6H6N+ 1 92.0495 -0.15
93.0573 C6H7N+ 1 93.0573 -0.49
94.0651 C6H8N+ 1 94.0651 -0.35
103.0541 C8H7+ 1 103.0542 -1.67
105.0696 C8H9+ 1 105.0699 -2.42
106.065 C7H8N+ 1 106.0651 -0.71
107.0729 C7H9N+ 1 107.073 -0.06
117.0573 C8H7N+ 1 117.0573 -0.29
118.0651 C8H8N+ 1 118.0651 -0.54
119.0728 C8H9N+ 1 119.073 -1.63
120.0807 C8H10N+ 1 120.0808 -0.59
128.0622 C10H8+ 1 128.0621 0.96
129.0699 C10H9+ 1 129.0699 0.35
130.0651 C9H8N+ 1 130.0651 -0.57
131.0729 C9H9N+ 1 131.073 -0.57
132.0807 C9H10N+ 1 132.0808 -0.57
133.0886 C9H11N+ 1 133.0886 0.25
134.0964 C9H12N+ 1 134.0964 -0.55
144.0808 C10H10N+ 1 144.0808 -0.05
145.089 C10H11N+ 1 145.0886 2.59
146.0964 C10H12N+ 1 146.0964 -0.14
163.1229 C10H15N2+ 1 163.123 -0.47
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0385 48205.8 58
67.0542 11643.2 14
70.0651 7151.4 8
77.0386 7289.6 8
79.0416 17810.5 21
79.0541 7504.1 9
80.0495 71795.7 87
82.0651 8706.6 10
84.0807 29668.7 36
91.0542 255365.8 309
92.0495 576846.2 700
93.0573 201097.5 244
94.0651 294260.2 357
103.0541 7399.1 8
105.0696 9280.1 11
106.065 77276.1 93
107.0729 16020 19
117.0573 446956.3 542
118.0651 823190.4 999
119.0728 13725.9 16
120.0807 130069 157
128.0622 17806 21
129.0699 18723.7 22
130.0651 402285.6 488
131.0729 219168.6 265
132.0807 57613.6 69
133.0886 6313.9 7
134.0964 81845.9 99
144.0808 99028.1 120
145.089 5472.2 6
146.0964 110029.1 133
163.1229 48495.4 58
//
