ACCESSION: MSBNK-Eawag-EQ328005
RECORD_TITLE: Nornicotine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-001i-3900000000-73abee1b55e5f70341cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
53.0386 C4H5+ 1 53.0386 -0.12
54.0339 C3H4N+ 1 54.0338 0.64
56.0495 C3H6N+ 1 56.0495 -0.1
65.0385 C5H5+ 1 65.0386 -1.48
67.0417 C4H5N+ 1 67.0417 0.59
68.0495 C4H6N+ 1 68.0495 -0.08
70.0651 C4H8N+ 1 70.0651 -0.37
77.0384 C6H5+ 1 77.0386 -2.03
78.0338 C5H4N+ 1 78.0338 -0.84
79.0542 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -0.69
82.065 C5H8N+ 1 82.0651 -2.02
89.0385 C7H5+ 1 89.0386 -0.75
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 -0.11
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 0.05
95.0491 C6H7O+ 1 95.0491 -0.85
96.0443 C5H6NO+ 1 96.0444 -0.94
103.0542 C8H7+ 1 103.0542 -0.16
104.0494 C7H6N+ 1 104.0495 -0.44
105.0699 C8H9+ 1 105.0699 0.22
106.0651 C7H8N+ 1 106.0651 -0.15
110.06 C6H8NO+ 1 110.06 -0.28
115.0542 C9H7+ 1 115.0542 0.12
117.0573 C8H7N+ 1 117.0573 -0.26
118.0651 C8H8N+ 1 118.0651 -0.47
119.0731 C8H9N+ 1 119.073 1
120.0808 C8H10N+ 1 120.0808 -0.13
121.0763 C7H9N2+ 1 121.076 2.03
128.0491 C9H6N+ 1 128.0495 -3.01
130.0651 C9H8N+ 1 130.0651 0.11
131.073 C9H9N+ 1 131.073 0.15
132.0807 C9H10N+ 1 132.0808 -0.19
149.1073 C9H13N2+ 1 149.1073 -0.1
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
51.0228 86293.5 1
53.0386 675101.8 8
54.0339 121549.9 1
56.0495 81296 1
65.0385 484335.6 6
67.0417 84332.8 1
68.0495 94104.4 1
70.0651 21798060 287
77.0384 136145.1 1
78.0338 156652.7 2
79.0542 632624 8
80.0494 63392260 834
82.065 84164.8 1
89.0385 92844.3 1
90.0464 157786.4 2
91.0542 987042.4 12
92.0494 3752275.2 49
93.0573 876354.4 11
93.0699 95197.7 1
94.0651 420470.7 5
95.0491 109541.7 1
96.0443 613194.1 8
103.0542 1553504.2 20
104.0494 158980.8 2
105.0699 1453239.1 19
106.0651 17745468 233
110.06 393510.2 5
115.0542 5474596.5 72
117.0573 68388336 900
118.0651 7683508.5 101
119.0731 1091732.1 14
120.0808 4371813.5 57
121.0763 140390.3 1
128.0491 95600.1 1
130.0651 75852376 999
131.073 1698291.4 22
132.0807 26519670 349
149.1073 3812314 50
//
