ACCESSION: MSBNK-NaToxAq-NA001701
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 0.481 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1958
MS$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$SPLASH: splash10-00l6-6900000000-18ed38d053cfd3bec496
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.21
67.0541 C5H7+ 1 67.0542 -1.39
70.0652 C4H8N+ 1 70.0651 0.43
77.0386 C6H5+ 1 77.0386 -0.02
78.0335 C5H4N+ 1 78.0338 -3.74
79.0417 C5H5N+ 1 79.0417 0.13
79.0541 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -0.4
84.0807 C5H10N+ 1 84.0808 -1.15
90.0464 C7H6+ 1 90.0464 0.33
91.0542 C7H7+ 1 91.0542 -0.45
92.0494 C6H6N+ 1 92.0495 -0.44
93.0572 C6H7N+ 1 93.0573 -0.76
94.0651 C6H8N+ 1 94.0651 -0.53
103.0542 C8H7+ 1 103.0542 0.2
104.0495 C7H6N+ 1 104.0495 0.46
105.0695 C8H9+ 1 105.0699 -3.76
106.065 C7H8N+ 1 106.0651 -0.8
107.0727 C7H9N+ 1 107.073 -2.56
115.054 C9H7+ 1 115.0542 -2.3
117.0573 C8H7N+ 1 117.0573 -0.28
118.0651 C8H8N+ 1 118.0651 -0.59
119.073 C8H9N+ 1 119.073 0.71
120.0807 C8H10N+ 1 120.0808 -0.49
128.062 C10H8+ 1 128.0621 -0.26
129.0698 C10H9+ 1 129.0699 -0.97
130.065 C9H8N+ 1 130.0651 -0.59
131.0729 C9H9N+ 1 131.073 -0.35
132.0807 C9H10N+ 1 132.0808 -0.7
134.0964 C9H12N+ 1 134.0964 -0.44
143.0731 C10H9N+ 1 143.073 1.14
144.0807 C10H10N+ 1 144.0808 -0.45
146.0963 C10H12N+ 1 146.0964 -0.73
155.0605 C10H7N2+ 1 155.0604 0.61
163.123 C10H15N2+ 1 163.123 -0.1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0385 29926.9 104
67.0541 6056.1 21
70.0652 2412.6 8
77.0386 3702.5 12
78.0335 3535.2 12
79.0417 12066 42
79.0541 4001.1 13
80.0494 34645.4 120
84.0807 13991.7 48
90.0464 6536.6 22
91.0542 172150.1 600
92.0494 193261.6 674
93.0572 103631.9 361
94.0651 71977.2 251
103.0542 3264.2 11
104.0495 4325 15
105.0695 2519.2 8
106.065 39924.4 139
107.0727 4425.9 15
115.054 3447.8 12
117.0573 229584.7 800
118.0651 286338.2 999
119.073 2931.6 10
120.0807 33336.8 116
128.062 8128.9 28
129.0698 4100.9 14
130.065 190042.3 663
131.0729 50990.5 177
132.0807 28148.5 98
134.0964 14398.3 50
143.0731 4417.8 15
144.0807 31635.2 110
146.0963 15164.1 52
155.0605 3458.5 12
163.123 3370.9 11
//
