ACCESSION: MSBNK-Eawag-EQ328009
RECORD_TITLE: Nornicotine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0fsc-9100000000-53e714e4328ef96344a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0307 C4H4+ 1 52.0308 -0.22
53.0386 C4H5+ 1 53.0386 0.25
54.0339 C3H4N+ 1 54.0338 0.64
63.0229 C5H3+ 1 63.0229 -0.26
64.0308 C5H4+ 1 64.0308 0.29
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.48
67.0416 C4H5N+ 1 67.0417 -0.46
68.0494 C4H6N+ 1 68.0495 -0.67
70.0651 C4H8N+ 1 70.0651 -0.37
75.0229 C6H3+ 1 75.0229 -0.75
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.07
79.0416 C5H5N+ 1 79.0417 -0.51
79.0542 C6H7+ 1 79.0542 -0.84
80.0494 C5H6N+ 1 80.0495 -0.57
81.0335 C5H5O+ 1 81.0335 -0.14
89.0386 C7H5+ 1 89.0386 -0.19
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.26
92.0495 C6H6N+ 1 92.0495 -0.06
93.0573 C6H7N+ 1 93.0573 0.1
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 -0.11
102.0464 C8H6+ 1 102.0464 0.18
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.82
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0652 C7H8N+ 1 106.0651 0.8
110.0599 C6H8NO+ 1 110.06 -1
115.0541 C9H7+ 1 115.0542 -0.93
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.22
128.0493 C9H6N+ 1 128.0495 -1.45
130.0652 C9H8N+ 1 130.0651 0.34
146.0601 C9H8NO+ 1 146.06 0.75
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 2859369.2 108
51.023 8612015 325
52.0307 492091 18
53.0386 9961268 376
54.0339 276408.8 10
63.0229 3039623.5 114
64.0308 1063620.9 40
65.0386 9142530 345
66.0464 1343329.2 50
67.0416 1011255.9 38
68.0494 772027.8 29
70.0651 8719581 329
75.0229 415173.2 15
77.0385 4860907 183
78.0338 5131535.5 193
79.0416 1609796.5 60
79.0542 414072.8 15
80.0494 13630206 515
81.0335 140946.9 5
89.0386 26437392 999
90.0464 9920756 374
91.0542 5606794 211
92.0495 1995360.4 75
93.0573 1636877.5 61
95.0491 7162006.5 270
96.0444 4535826 171
102.0464 740213.4 27
103.0542 2860630 108
104.0494 354059.9 13
105.0447 3569533.2 134
106.0652 510934.1 19
110.0599 290149.6 10
115.0541 257105.2 9
116.0495 1089930.8 41
117.0573 10238146 386
118.0651 2322404.8 87
128.0493 276120.8 10
130.0652 3847482.2 145
146.0601 78762.5 2
//
