ACCESSION: MSBNK-Eawag-EQ333106
RECORD_TITLE: Meperidine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3331
CH$NAME: Meperidine
CH$NAME: ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO2
CH$EXACT_MASS: 247.15723
CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
CH$LINK: CAS
57-42-1
CH$LINK: KEGG
D08343
CH$LINK: PUBCHEM
CID:4058
CH$LINK: INCHIKEY
XADCESSVHJOZHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3918
CH$LINK: COMPTOX
DTXSID9023253
AC$INSTRUMENT: Q Exactive 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$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 248.1647
MS$FOCUSED_ION: PRECURSOR_M/Z 248.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$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$SPLASH: splash10-00dl-9800000000-e79c047f6c6a8c9c0033
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.89
56.0496 C3H6N+ 1 56.0495 1.68
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.76
65.0386 C5H5+ 1 65.0386 0.67
67.0542 C5H7+ 1 67.0542 0.2
68.0496 C4H6N+ 1 68.0495 1.24
69.0699 C5H9+ 1 69.0699 -0.39
70.0651 C4H8N+ 1 70.0651 0.06
71.0491 C4H7O+ 1 71.0491 -0.72
71.0729 C4H9N+ 1 71.073 -0.57
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -1.07
81.0336 C5H5O+ 1 81.0335 0.73
81.0573 C5H7N+ 1 81.0573 0.61
82.0651 C5H8N+ 1 82.0651 0.17
83.073 C5H9N+ 1 83.073 0.35
84.0808 C5H10N+ 1 84.0808 0.29
91.0542 C7H7+ 1 91.0542 0.15
94.0652 C6H8N+ 1 94.0651 0.47
95.0492 C6H7O+ 1 95.0491 0.3
96.0808 C6H10N+ 1 96.0808 0.25
97.0887 C6H11N+ 1 97.0886 0.71
98.0965 C6H12N+ 1 98.0964 0.55
99.0441 C5H7O2+ 1 99.0441 0.45
102.0462 C8H6+ 1 102.0464 -1.98
103.0543 C8H7+ 1 103.0542 0.52
105.0336 C7H5O+ 1 105.0335 0.94
105.0446 C6H5N2+ 1 105.0447 -1
105.0699 C8H9+ 1 105.0699 0.6
107.073 C7H9N+ 1 107.073 0.55
112.0756 C6H10NO+ 1 112.0757 -0.54
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.16
117.0699 C9H9+ 1 117.0699 0.03
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 0.68
131.0856 C10H11+ 1 131.0855 0.33
132.0807 C9H10N+ 1 132.0808 -0.19
133.0647 C9H9O+ 1 133.0648 -0.39
140.0707 C7H10NO2+ 1 140.0706 0.46
141.0699 C11H9+ 1 141.0699 0.09
142.0864 C7H12NO2+ 1 142.0863 1.09
143.0605 C9H7N2+ 1 143.0604 0.88
143.0733 C10H9N+ 1 143.073 2.44
143.0856 C11H11+ 1 143.0855 0.72
144.0809 C10H10N+ 1 144.0808 0.93
145.065 C10H9O+ 1 145.0648 1.65
145.1013 C11H13+ 1 145.1012 1.12
146.0967 C10H12N+ 1 146.0964 1.6
155.0603 C10H7N2+ 1 155.0604 -0.74
157.0887 C11H11N+ 1 157.0886 0.89
158.0967 C11H12N+ 1 158.0964 1.42
159.0804 C11H11O+ 1 159.0804 -0.26
159.1041 C11H13N+ 1 159.1043 -1.01
160.1121 C11H14N+ 1 160.1121 0.03
168.0811 C12H10N+ 1 168.0808 2.11
169.0884 C12H11N+ 1 169.0886 -0.89
172.1121 C12H14N+ 1 172.1121 0.26
174.1278 C12H16N+ 1 174.1277 0.48
176.1435 C12H18N+ 1 176.1434 0.76
182.0964 C13H12N+ 1 182.0964 -0.14
183.1045 C13H13N+ 1 183.1043 1.14
184.1119 C13H14N+ 1 184.1121 -1.17
218.1183 C13H16NO2+ 1 218.1176 3.64
220.1334 C13H18NO2+ 1 220.1332 0.93
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
53.0387 426050.5 1
56.0496 457777.2 1
57.0573 3190569.2 12
58.0652 4027803.5 16
65.0386 4148587.2 16
67.0542 2198403.2 8
68.0496 1759195.1 7
69.0699 543061.2 2
70.0651 247282736 999
71.0491 338118.9 1
71.0729 1759676.1 7
77.0385 2467025.5 9
79.0542 7628186.5 30
80.0494 400368.6 1
81.0336 4029745.8 16
81.0573 1266862.2 5
82.0651 15997079 64
83.073 7972297 32
84.0808 1381044.9 5
91.0542 186533184 753
94.0652 3590024.8 14
95.0492 5109595.5 20
96.0808 23687892 95
97.0887 5943800 24
98.0965 14191833 57
99.0441 10137576 40
102.0462 344621.6 1
103.0543 137824912 556
105.0336 4848477.5 19
105.0446 2764111.8 11
105.0699 21096736 85
107.073 1864452.9 7
112.0756 663991.6 2
115.0543 35184680 142
116.0621 29173308 117
117.0699 31184882 125
128.0621 13669194 55
129.0699 30263264 122
130.0778 7219717 29
131.0856 67730096 273
132.0807 429112.7 1
133.0647 2458037.2 9
140.0707 478083.9 1
141.0699 1437833.4 5
142.0864 527246.5 2
143.0605 413064.1 1
143.0733 335375.8 1
143.0856 3132323.8 12
144.0809 345081.8 1
145.065 2284967 9
145.1013 1229518.2 4
146.0967 1450477.6 5
155.0603 2893927.5 11
157.0887 783554.5 3
158.0967 3632446 14
159.0804 356990.7 1
159.1041 2314917.2 9
160.1121 1420441.6 5
168.0811 1991679.8 8
169.0884 1328235.4 5
172.1121 5888471 23
174.1278 74562632 301
176.1435 5451657 22
182.0964 694281.1 2
183.1045 1727519.6 6
184.1119 2171820.8 8
218.1183 299867.5 1
220.1334 11586567 46
//
