ACCESSION: MSBNK-Eawag-EQ362403
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3624
CH$NAME: Phenobarbital
CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2O3
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: CAS
11097-06-6
CH$LINK: CHEBI
8069
CH$LINK: KEGG
C07434
CH$LINK: PUBCHEM
CID:4763
CH$LINK: INCHIKEY
DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4599
CH$LINK: COMPTOX
DTXSID5021122
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.1845
MS$FOCUSED_ION: PRECURSOR_M/Z 233.0921
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$SPLASH: splash10-08fr-2900000000-236ae1dab83b15539a86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.63
55.0177 C3H3O+ 1 55.0178 -2.02
55.0542 C4H7+ 1 55.0542 -1.03
56.0494 C3H6N+ 1 56.0495 -1.17
57.0334 C3H5O+ 1 57.0335 -1.25
57.0698 C4H9+ 1 57.0699 -1.69
59.0491 C3H7O+ 1 59.0491 -1.04
67.0541 C5H7+ 1 67.0542 -2.34
69.0333 C4H5O+ 1 69.0335 -2.62
69.0697 C5H9+ 1 69.0699 -2.12
69.9923 C2NO2+ 1 69.9924 -0.35
71.049 C4H7O+ 1 71.0491 -1.85
73.0282 C3H5O2+ 1 73.0284 -2.54
73.0645 C4H9O+ 1 73.0648 -3.3
76.0391 C2H6NO2+ 1 76.0393 -2.17
79.0541 C6H7+ 1 79.0542 -2.23
81.0698 C6H9+ 1 81.0699 -1.19
83.0488 C5H7O+ 1 83.0491 -4.11
83.0854 C6H11+ 1 83.0855 -1.41
84.0807 C5H10N+ 1 84.0808 -0.9
87.0442 C4H7O2+ 1 87.0441 1.43
88.0392 C3H6NO2+ 1 88.0393 -1.3
91.0541 C7H7+ 1 91.0542 -1.06
93.0697 C7H9+ 1 93.0699 -1.79
95.0491 C6H7O+ 1 95.0491 -0.85
95.0854 C7H11+ 1 95.0855 -1.86
97.0075 C8H+ 1 97.0073 2.1
97.0646 C6H9O+ 1 97.0648 -2.07
98.0964 C6H12N+ 1 98.0964 -0.77
99.0186 C3H3N2O2+ 1 99.0189 -2.56
99.0439 C5H7O2+ 1 99.0441 -1.57
99.0804 C6H11O+ 1 99.0804 -0.82
101.0596 C5H9O2+ 1 101.0597 -0.85
104.0491 C7H6N+ 1 104.0495 -3.71
105.0334 C7H5O+ 1 105.0335 -1.06
105.0699 C8H9+ 1 105.0699 -0.16
106.065 C7H8N+ 1 106.0651 -1.09
107.0491 C7H7O+ 1 107.0491 -0.2
107.0854 C8H11+ 1 107.0855 -1.09
109.0648 C7H9O+ 1 109.0648 -0.01
109.1009 C8H13+ 1 109.1012 -2.81
111.023 C9H3+ 1 111.0229 1.11
111.044 C6H7O2+ 1 111.0441 -0.86
111.0803 C7H11O+ 1 111.0804 -1.36
115.0136 C3H3N2O3+ 1 115.0138 -1.81
115.0539 C9H7+ 1 115.0542 -2.84
117.0697 C9H9+ 1 117.0699 -1.25
118.0649 C8H8N+ 1 118.0651 -2.08
119.0854 C9H11+ 1 119.0855 -1.06
121.0646 C8H9O+ 1 121.0648 -1.33
121.1011 C9H13+ 1 121.1012 -0.47
123.0234 C10H3+ 1 123.0229 3.52
123.0803 C8H11O+ 1 123.0804 -0.82
126.0912 C7H12NO+ 1 126.0913 -0.96
127.075 C7H11O2+ 1 127.0754 -3.12
129.0697 C10H9+ 1 129.0699 -1.14
131.0854 C10H11+ 1 131.0855 -0.97
132.0441 C8H6NO+ 1 132.0444 -1.97
133.0521 C8H7NO+ 1 133.0522 -1.02
134.0599 C8H8NO+ 1 134.06 -1.27
134.0963 C9H12N+ 1 134.0964 -1.01
135.0801 C9H11O+ 1 135.0804 -2.6
139.0179 C10H3O+ 1 139.0178 0.57
144.0806 C10H10N+ 1 144.0808 -1.01
145.0282 C9H5O2+ 1 145.0284 -1.21
145.0645 C10H9O+ 1 145.0648 -2.01
145.1007 C11H13+ 1 145.1012 -3.63
147.0802 C10H11O+ 1 147.0804 -1.51
154.0649 C11H8N+ 1 154.0651 -1.79
157.1011 C12H13+ 1 157.1012 -0.23
159.0801 C11H11O+ 1 159.0804 -1.96
162.0912 C10H12NO+ 1 162.0913 -1.05
172.0754 C11H10NO+ 1 172.0757 -1.8
173.0964 C12H13O+ 1 173.0961 1.84
177.0657 C9H9N2O2+ 1 177.0659 -0.87
189.0654 C10H9N2O2+ 1 189.0659 -2.51
190.0858 C11H12NO2+ 1 190.0863 -2.29
205.0606 C10H9N2O3+ 1 205.0608 -0.77
215.0817 C12H11N2O2+ 1 215.0815 0.86
233.0921 C12H13N2O3+ 1 233.0921 0.01
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.015 288 2
55.0177 1796.3 15
55.0542 4903.7 42
56.0494 4365.3 37
57.0334 5462.9 46
57.0698 3328.2 28
59.0491 15835.3 135
67.0541 755.1 6
69.0333 1556.2 13
69.0697 4610.7 39
69.9923 306.2 2
71.049 2247 19
73.0282 725.6 6
73.0645 621.6 5
76.0391 630.1 5
79.0541 1554.2 13
81.0698 4412.2 37
83.0488 579.4 4
83.0854 5740.6 49
84.0807 4346.2 37
87.0442 312.5 2
88.0392 3122.1 26
91.0541 26654.2 228
93.0697 1227.6 10
95.0491 1805.3 15
95.0854 1501.8 12
97.0075 689.8 5
97.0646 507.3 4
98.0964 3639.5 31
99.0186 1836 15
99.0439 2724.2 23
99.0804 2950.3 25
101.0596 1572.5 13
104.0491 359.3 3
105.0334 39323.3 336
105.0699 2608.1 22
106.065 21106.4 180
107.0491 491.6 4
107.0854 476.2 4
109.0648 402 3
109.1009 1142.6 9
111.023 372.7 3
111.044 392.3 3
111.0803 716 6
115.0136 1925.6 16
115.0539 518.7 4
117.0697 27162 232
118.0649 1647.4 14
119.0854 17138.5 146
121.0646 416.5 3
121.1011 548.1 4
123.0234 397.3 3
123.0803 348.6 2
126.0912 11068.1 94
127.075 612.7 5
129.0697 4036.4 34
131.0854 1683.4 14
132.0441 429 3
133.0521 18505.2 158
134.0599 13123.7 112
134.0963 16308.2 139
135.0801 1204.8 10
139.0179 473.2 4
144.0806 31249 267
145.0282 5338.5 45
145.0645 5182.3 44
145.1007 575.7 4
147.0802 3406.2 29
154.0649 464.3 3
157.1011 360.8 3
159.0801 751.8 6
162.0912 116607.3 999
172.0754 7227.6 61
173.0964 1217.6 10
177.0657 45870 392
189.0654 509.6 4
190.0858 1656.4 14
205.0606 12036.4 103
215.0817 1440.5 12
233.0921 2174.7 18
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