ACCESSION: MSBNK-NaToxAq-NA001576
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-00kf-5900000000-a8189b11f9d1b2dde675
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.12
67.0542 C5H7+ 1 67.0542 0.29
70.0652 C4H8N+ 1 70.0651 0.51
77.0384 C6H5+ 1 77.0386 -2.93
79.0415 C5H5N+ 1 79.0417 -1.36
80.0494 C5H6N+ 1 80.0495 -0.34
82.0651 C5H8N+ 1 82.0651 -0.43
84.0807 C5H10N+ 1 84.0808 -0.45
91.0542 C7H7+ 1 91.0542 -0.27
92.0494 C6H6N+ 1 92.0495 -0.32
93.0572 C6H7N+ 1 93.0573 -0.65
94.0651 C6H8N+ 1 94.0651 -0.51
103.0544 C8H7+ 1 103.0542 1.52
105.0701 C8H9+ 1 105.0699 2.22
106.065 C7H8N+ 1 106.0651 -1.07
107.073 C7H9N+ 1 107.073 0.22
115.0546 C9H7+ 1 115.0542 3.47
117.0573 C8H7N+ 1 117.0573 -0.29
118.065 C8H8N+ 1 118.0651 -0.67
119.0728 C8H9N+ 1 119.073 -0.86
119.0853 C9H11+ 1 119.0855 -1.72
120.0807 C8H10N+ 1 120.0808 -0.66
128.0618 C10H8+ 1 128.0621 -1.67
129.0698 C10H9+ 1 129.0699 -0.95
130.065 C9H8N+ 1 130.0651 -0.81
131.0728 C9H9N+ 1 131.073 -0.8
132.0807 C9H10N+ 1 132.0808 -0.57
133.0886 C9H11N+ 1 133.0886 0.13
134.0964 C9H12N+ 1 134.0964 -0.55
144.0807 C10H10N+ 1 144.0808 -0.68
145.0893 C10H11N+ 1 145.0886 4.69
146.0963 C10H12N+ 1 146.0964 -0.55
163.1229 C10H15N2+ 1 163.123 -0.57
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0385 52494 48
67.0542 10551.6 9
70.0652 15589.7 14
77.0384 5526.7 5
79.0415 13577.9 12
80.0494 123188.1 113
82.0651 14365.6 13
84.0807 51769.1 47
91.0542 202396.2 186
92.0494 803088.5 741
93.0572 194957.9 179
94.0651 511803.7 472
103.0544 9082.5 8
105.0701 8715.3 8
106.065 81045.4 74
107.073 25426.3 23
115.0546 5462.6 5
117.0573 445535.9 411
118.065 1082150.9 999
119.0728 19121.3 17
119.0853 5289.7 4
120.0807 229622.8 211
128.0618 20428.5 18
129.0698 31083.9 28
130.065 383554 354
131.0728 322844.9 298
132.0807 65143.8 60
133.0886 8319.1 7
134.0964 169753 156
144.0807 138828.6 128
145.0893 4665.3 4
146.0963 302953 279
163.1229 193810.1 178
//
