ACCESSION: MSBNK-Eawag-EQ328006
RECORD_TITLE: Nornicotine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3280
CH$NAME: Nornicotine
CH$NAME: 3-pyrrolidin-2-ylpyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H12N2
CH$EXACT_MASS: 148.10005
CH$SMILES: c1cc(cnc1)C2CCCN2
CH$IUPAC: InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
CH$LINK: CAS
5746-86-1
CH$LINK: KEGG
C06524
CH$LINK: PUBCHEM
CID:412
CH$LINK: INCHIKEY
MYKUKUCHPMASKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21108497
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.1072
MS$FOCUSED_ION: PRECURSOR_M/Z 149.1073
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 1.9.6
PK$SPLASH: splash10-00lr-5900000000-df09cb3a631636459004
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -3.43
51.0228 C4H3+ 1 51.0229 -2.09
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 -0.66
63.0229 C5H3+ 1 63.0229 -0.58
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 0.58
67.0416 C4H5N+ 1 67.0417 -0.46
68.0495 C4H6N+ 1 68.0495 -0.23
70.0651 C4H8N+ 1 70.0651 -0.51
77.0384 C6H5+ 1 77.0386 -2.81
78.0337 C5H4N+ 1 78.0338 -0.97
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.82
82.065 C5H8N+ 1 82.0651 -1.04
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.1
93.0697 C7H9+ 1 93.0699 -1.79
94.0652 C6H8N+ 1 94.0651 0.36
95.049 C6H7O+ 1 95.0491 -1.17
96.0444 C5H6NO+ 1 96.0444 -0.21
103.0542 C8H7+ 1 103.0542 -0.26
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 1.19
105.0698 C8H9+ 1 105.0699 -0.44
106.0651 C7H8N+ 1 106.0651 -0.15
110.0599 C6H8NO+ 1 110.06 -1
115.0542 C9H7+ 1 115.0542 0.03
117.0573 C8H7N+ 1 117.0573 -0.35
118.0651 C8H8N+ 1 118.0651 -0.47
119.073 C8H9N+ 1 119.073 0.75
120.0807 C8H10N+ 1 120.0808 -0.21
128.0494 C9H6N+ 1 128.0495 -0.9
130.0651 C9H8N+ 1 130.0651 0.11
131.0729 C9H9N+ 1 131.073 -0.01
132.0807 C9H10N+ 1 132.0808 -0.42
146.06 C9H8NO+ 1 146.06 0
149.1074 C9H13N2+ 1 149.1073 0.24
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0149 102207.3 1
51.0228 153299.1 1
53.0386 1420551.4 17
54.0338 566017.4 6
63.0229 106436.6 1
65.0386 1889647.1 22
66.0464 104443.1 1
67.0416 166396.8 2
68.0495 427951.7 5
70.0651 24637720 297
77.0384 860949.8 10
78.0337 922157.6 11
79.0542 1434305.8 17
80.0494 66857512 808
82.065 96946.8 1
89.0386 299906.2 3
90.0464 1686482.2 20
91.0542 1841472.2 22
92.0494 6718434.5 81
93.0573 1921580 23
93.0697 138336.6 1
94.0652 526249.2 6
95.049 697476.6 8
96.0444 1587778.9 19
103.0542 4564948 55
104.0495 398750.1 4
105.0448 269024.8 3
105.0698 1971285.5 23
106.0651 14869064 179
110.0599 1078223.4 13
115.0542 5632760 68
117.0573 82643920 999
118.0651 11452559 138
119.073 435564 5
120.0807 3206868.5 38
128.0494 330095.2 3
130.0651 65632744 793
131.0729 2089821.8 25
132.0807 8714503 105
146.06 337169.7 4
149.1074 758005.1 9
//
