ACCESSION: MSBNK-Eawag-EQ333105
RECORD_TITLE: Meperidine; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$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$SPLASH: splash10-00di-8910000000-b45b7154182933942536
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.38
57.0574 C3H7N+ 1 57.0573 1.57
58.0651 C3H8N+ 1 58.0651 0.25
65.0387 C5H5+ 1 65.0386 1.13
67.0542 C5H7+ 1 67.0542 -0.84
68.0495 C4H6N+ 1 68.0495 0.51
69.0699 C5H9+ 1 69.0699 -0.24
70.0651 C4H8N+ 1 70.0651 0.06
71.073 C4H9N+ 1 71.073 0.27
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 0.23
81.0573 C5H7N+ 1 81.0573 0.12
82.0651 C5H8N+ 1 82.0651 0.05
83.073 C5H9N+ 1 83.073 0.47
84.0807 C5H10N+ 1 84.0808 -1.38
91.0542 C7H7+ 1 91.0542 0.15
94.0651 C6H8N+ 1 94.0651 0.05
95.0492 C6H7O+ 1 95.0491 0.93
96.0444 C5H6NO+ 1 96.0444 -0.31
96.0808 C6H10N+ 1 96.0808 0.25
97.0887 C6H11N+ 1 97.0886 0.51
98.0965 C6H12N+ 1 98.0964 0.45
99.0441 C5H7O2+ 1 99.0441 0.34
102.0463 C8H6+ 1 102.0464 -1.39
103.0543 C8H7+ 1 103.0542 0.52
105.0336 C7H5O+ 1 105.0335 0.56
105.0699 C8H9+ 1 105.0699 0.32
107.0491 C7H7O+ 1 107.0491 -0.01
107.0728 C7H9N+ 1 107.073 -1.69
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.24
117.0699 C9H9+ 1 117.0699 -0.14
122.0965 C8H12N+ 1 122.0964 0.36
128.0621 C10H8+ 1 128.0621 0.46
129.0699 C10H9+ 1 129.0699 0.18
130.0778 C10H10+ 1 130.0777 0.6
131.0856 C10H11+ 1 131.0855 0.48
132.0808 C9H10N+ 1 132.0808 0.49
133.065 C9H9O+ 1 133.0648 1.79
140.0706 C7H10NO2+ 1 140.0706 -0.32
141.0699 C11H9+ 1 141.0699 0.38
142.0866 C7H12NO2+ 1 142.0863 2.29
143.0603 C9H7N2+ 1 143.0604 -0.8
143.0733 C10H9N+ 1 143.073 2.44
143.0855 C11H11+ 1 143.0855 0.09
144.0809 C10H10N+ 1 144.0808 0.86
145.0649 C10H9O+ 1 145.0648 0.47
145.1015 C11H13+ 1 145.1012 2.02
146.0968 C10H12N+ 1 146.0964 2.63
155.0604 C10H7N2+ 1 155.0604 0.36
157.0886 C11H11N+ 1 157.0886 0.19
158.0965 C11H12N+ 1 158.0964 0.53
159.0807 C11H11O+ 1 159.0804 1.81
159.1043 C11H13N+ 1 159.1043 0.56
160.1122 C11H14N+ 1 160.1121 1.03
168.0808 C12H10N+ 1 168.0808 0.38
169.0887 C12H11N+ 1 169.0886 0.29
172.1121 C12H14N+ 1 172.1121 0.08
174.1278 C12H16N+ 1 174.1277 0.48
175.1356 C12H17N+ 1 175.1356 0.22
176.1434 C12H18N+ 1 176.1434 0.14
182.0965 C13H12N+ 1 182.0964 0.19
184.1122 C13H14N+ 1 184.1121 0.67
202.1223 C13H16NO+ 1 202.1226 -1.64
218.1179 C13H16NO2+ 1 218.1176 1.54
220.1333 C13H18NO2+ 1 220.1332 0.57
248.1651 C15H22NO2+ 1 248.1645 2.36
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
53.0386 559139.9 1
57.0574 2155246.5 7
58.0651 2959343.2 10
65.0387 1168489.1 3
67.0542 2399522.5 8
68.0495 729031.3 2
69.0699 617995.2 2
70.0651 292380576 999
71.073 696157.5 2
77.0385 510999.5 1
79.0542 3323869.2 11
81.0335 3538357 12
81.0573 387832.7 1
82.0651 9602892 32
83.073 6364668.5 21
84.0807 414942.6 1
91.0542 93089168 318
94.0651 2093609.4 7
95.0492 750057.3 2
96.0444 1461665.2 4
96.0808 19056974 65
97.0887 9972892 34
98.0965 28098758 96
99.0441 16434228 56
102.0463 337583.3 1
103.0543 74688880 255
105.0336 4254667 14
105.0699 18170860 62
107.0491 1747361.6 5
107.0728 580313.6 1
115.0542 16098172 55
116.0621 12749514 43
117.0699 30540926 104
122.0965 569542.4 1
128.0621 7772127 26
129.0699 17869816 61
130.0778 7366716 25
131.0856 104171808 355
132.0808 407700.8 1
133.065 2282512.8 7
140.0706 1587966.9 5
141.0699 1340924.9 4
142.0866 620211.4 2
143.0603 447538.4 1
143.0733 419777.3 1
143.0855 6356054.5 21
144.0809 573006.9 1
145.0649 3208050.5 10
145.1015 3917206.8 13
146.0968 2495446 8
155.0604 1436805.6 4
157.0886 550419.4 1
158.0965 3088348.8 10
159.0807 484746.7 1
159.1043 4017516.5 13
160.1122 489941.2 1
168.0808 622865.2 2
169.0887 2387035 8
172.1121 7652713.5 26
174.1278 125585400 429
175.1356 1711392.8 5
176.1434 23972434 81
182.0965 388850.6 1
184.1122 7360841.5 25
202.1223 3225846.2 11
218.1179 1376379.5 4
220.1333 81720256 279
248.1651 2709100.8 9
//
