ACCESSION: MSBNK-Eawag-EQ328008
RECORD_TITLE: Nornicotine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0159-9300000000-13f626ee37faf5534153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.07
52.0307 C4H4+ 1 52.0308 -0.61
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 -0.84
63.0229 C5H3+ 1 63.0229 -0.1
64.0307 C5H4+ 1 64.0308 -0.34
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.48
67.0416 C4H5N+ 1 67.0417 -0.9
68.0494 C4H6N+ 1 68.0495 -0.67
70.0651 C4H8N+ 1 70.0651 -0.51
75.0229 C6H3+ 1 75.0229 -0.22
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.46
79.0416 C5H5N+ 1 79.0417 -0.89
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.14
89.0386 C7H5+ 1 89.0386 -0.3
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.18
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 0.1
94.0652 C6H8N+ 1 94.0651 0.58
95.0491 C6H7O+ 1 95.0491 -0.22
96.0444 C5H6NO+ 1 96.0444 -0.21
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 -0.36
104.0495 C7H6N+ 1 104.0495 -0.15
105.0447 C6H5N2+ 1 105.0447 0.05
106.0651 C7H8N+ 1 106.0651 -0.05
110.0601 C6H8NO+ 1 110.06 0.09
115.0542 C9H7+ 1 115.0542 -0.14
116.0495 C8H6N+ 1 116.0495 0.04
117.0573 C8H7N+ 1 117.0573 -0.26
118.0651 C8H8N+ 1 118.0651 -0.47
120.0809 C8H10N+ 1 120.0808 1.12
128.0495 C9H6N+ 1 128.0495 0.11
130.0651 C9H8N+ 1 130.0651 0.11
131.0728 C9H9N+ 1 131.073 -1.38
146.06 C9H8NO+ 1 146.06 0.07
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
50.0151 1185440.6 39
51.0229 3988793.2 132
52.0307 274991.5 9
53.0386 10285943 342
54.0338 285768.8 9
63.0229 1083060.4 36
64.0307 389540.2 12
65.0386 10783362 359
66.0464 2148690.5 71
67.0416 1173633.8 39
68.0494 970796.7 32
70.0651 16301303 542
75.0229 74459.4 2
77.0385 4480714.5 149
78.0338 4094405.5 136
79.0416 1361048.6 45
79.0542 1064164.6 35
80.0494 29992906 999
81.0335 341194.1 11
89.0386 18985948 632
90.0464 18395390 612
91.0416 360282.5 12
91.0542 6286594 209
92.0494 3468879.5 115
93.0573 2948686.2 98
94.0652 350996.6 11
95.0491 7984881.5 265
96.0444 5239515 174
102.0464 945980.2 31
103.0542 6758926 225
104.0495 467213.5 15
105.0447 4138262 137
106.0651 2070241 68
110.0601 541656.2 18
115.0542 1222509.5 40
116.0495 1439252.6 47
117.0573 26271306 875
118.0651 7009508 233
120.0809 115375.8 3
128.0495 747241.9 24
130.0651 12066199 401
131.0728 327531.7 10
146.06 152702.6 5
//
