ACCESSION: MSBNK-NaToxAq-NA001574
RECORD_TITLE: Anabasine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00l6-5900000000-ebd25a61743665a3268d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.06
67.0542 C5H7+ 1 67.0542 0.17
70.0651 C4H8N+ 1 70.0651 0.08
77.0387 C6H5+ 1 77.0386 1.33
79.0418 C5H5N+ 1 79.0417 1.44
79.0543 C6H7+ 1 79.0542 1.21
80.0495 C5H6N+ 1 80.0495 0.71
82.0652 C5H8N+ 1 82.0651 0.59
84.0809 C5H10N+ 1 84.0808 0.91
91.0543 C7H7+ 1 91.0542 0.82
92.0495 C6H6N+ 1 92.0495 0.68
93.0573 C6H7N+ 1 93.0573 0.41
94.0652 C6H8N+ 1 94.0651 0.3
103.0544 C8H7+ 1 103.0542 1.81
105.0698 C8H9+ 1 105.0699 -0.32
106.0652 C7H8N+ 1 106.0651 0.44
107.073 C7H9N+ 1 107.073 0.79
108.0805 C7H10N+ 1 108.0808 -2.53
115.0542 C9H7+ 1 115.0542 -0.64
117.0574 C8H7N+ 1 117.0573 0.63
118.0651 C8H8N+ 1 118.0651 0.17
119.073 C8H9N+ 1 119.073 0.74
119.0856 C9H11+ 1 119.0855 0.21
120.0808 C8H10N+ 1 120.0808 0.23
128.0621 C10H8+ 1 128.0621 0.48
129.0699 C10H9+ 1 129.0699 0.23
130.0652 C9H8N+ 1 130.0651 0.37
131.073 C9H9N+ 1 131.073 0.13
132.0808 C9H10N+ 1 132.0808 -0.1
133.0884 C9H11N+ 1 133.0886 -1.36
134.0965 C9H12N+ 1 134.0964 0.25
135.0917 C8H11N2+ 1 135.0917 -0.18
144.0809 C10H10N+ 1 144.0808 0.59
146.0965 C10H12N+ 1 146.0964 0.49
163.1231 C10H15N2+ 1 163.123 0.46
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0386 19176.1 47
67.0542 6417.3 15
70.0651 6572.8 16
77.0387 1842.8 4
79.0418 2962 7
79.0543 3040.6 7
80.0495 52552.9 130
82.0652 9642.4 24
84.0809 16871.8 42
91.0543 41453 103
92.0495 377121 939
93.0573 70463.9 175
94.0652 332770.3 829
103.0544 2165.1 5
105.0698 4522.3 11
106.0652 37071.4 92
107.073 15891.6 39
108.0805 1328 3
115.0542 1769.7 4
117.0574 145337 362
118.0651 400833.4 999
119.073 9123.3 22
119.0856 2667.7 6
120.0808 134093.2 334
128.0621 4127.3 10
129.0699 16871.4 42
130.0652 129711.6 323
131.073 140996.7 351
132.0808 26377.4 65
133.0884 4462.1 11
134.0965 115594 288
135.0917 1411 3
144.0809 59850.3 149
146.0965 225746.5 562
163.1231 206472.1 514
//
