ACCESSION: MSBNK-Eawag-EQ328007
RECORD_TITLE: Nornicotine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00lr-9800000000-a45b0ff544bcd0281db0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.023 C4H3+ 1 51.0229 0.46
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 -0.1
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.33
67.0417 C4H5N+ 1 67.0417 -0.01
68.0495 C4H6N+ 1 68.0495 0.36
70.0651 C4H8N+ 1 70.0651 -0.37
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.46
79.0416 C5H5N+ 1 79.0417 -1.27
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.69
81.0336 C5H5O+ 1 81.0335 0.85
89.0385 C7H5+ 1 89.0386 -0.52
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 -0.06
93.0573 C6H7N+ 1 93.0573 0.42
94.0652 C6H8N+ 1 94.0651 0.58
95.0491 C6H7O+ 1 95.0491 -0.33
96.0444 C5H6NO+ 1 96.0444 -0.21
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 -0.26
104.0493 C7H6N+ 1 104.0495 -1.3
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0699 C8H9+ 1 105.0699 0.41
106.0651 C7H8N+ 1 106.0651 -0.24
110.0601 C6H8NO+ 1 110.06 0.27
115.0542 C9H7+ 1 115.0542 0.12
116.0494 C8H6N+ 1 116.0495 -0.48
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.47
120.081 C8H10N+ 1 120.0808 1.53
128.0494 C9H6N+ 1 128.0495 -0.9
130.0652 C9H8N+ 1 130.0651 0.26
131.0729 C9H9N+ 1 131.073 -0.46
132.0809 C9H10N+ 1 132.0808 0.87
146.06 C9H8NO+ 1 146.06 0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.015 495005.5 8
51.023 768881.3 13
53.0386 5743053.5 102
54.0338 376160.5 6
65.0386 7142622 127
66.0464 1109887.4 19
67.0417 724858.5 12
68.0495 608315.5 10
70.0651 21574278 385
77.0385 2662505.2 47
78.0338 2382140.5 42
79.0416 695533.5 12
79.0542 1661882.4 29
80.0494 49730568 888
81.0336 83871.2 1
89.0385 4723310.5 84
90.0464 12630462 225
91.0542 3282297.8 58
92.0495 6083081 108
93.0573 3593778.5 64
94.0652 266424.4 4
95.0491 4245583 75
96.0444 4014484.5 71
102.0464 594835.6 10
103.0542 9043585 161
104.0493 443189.3 7
105.0447 2284908.2 40
105.0699 575807.1 10
106.0651 6481445 115
110.0601 1071722 19
115.0542 3116734.8 55
116.0494 626284.2 11
117.0573 55904392 999
118.0651 11561012 206
120.081 678815 12
128.0494 644025.4 11
130.0652 30190856 539
131.0729 1062670.4 18
132.0809 567704.1 10
146.06 446386.8 7
//
