ACCESSION: MSBNK-Eawag-EQ362404
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-053u-3900000000-2a994f0e45c022cca640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.48
53.0385 C4H5+ 1 53.0386 -1.63
55.0178 C3H3O+ 1 55.0178 -1.11
55.0542 C4H7+ 1 55.0542 -1.03
56.0494 C3H6N+ 1 56.0495 -0.99
57.0335 C3H5O+ 1 57.0335 -0.72
57.0698 C4H9+ 1 57.0699 -0.82
59.0491 C3H7O+ 1 59.0491 -1.38
65.0384 C5H5+ 1 65.0386 -2.87
67.0541 C5H7+ 1 67.0542 -1.89
69.0333 C4H5O+ 1 69.0335 -2.48
69.0699 C5H9+ 1 69.0699 -0.39
71.049 C4H7O+ 1 71.0491 -2.41
71.0853 C5H11+ 1 71.0855 -2.63
73.0282 C3H5O2+ 1 73.0284 -2.68
73.0645 C4H9O+ 1 73.0648 -4.12
76.0391 C2H6NO2+ 1 76.0393 -3.22
77.0383 C6H5+ 1 77.0386 -4.11
79.0541 C6H7+ 1 79.0542 -1.6
81.0333 C5H5O+ 1 81.0335 -1.74
81.0697 C6H9+ 1 81.0699 -1.56
83.049 C5H7O+ 1 83.0491 -1.46
83.0853 C6H11+ 1 83.0855 -2.25
84.0806 C5H10N+ 1 84.0808 -1.85
87.044 C4H7O2+ 1 87.0441 -0.99
88.0392 C3H6NO2+ 1 88.0393 -1.19
89.0384 C7H5+ 1 89.0386 -1.87
91.0542 C7H7+ 1 91.0542 -0.84
93.0697 C7H9+ 1 93.0699 -2.22
95.049 C6H7O+ 1 95.0491 -1.07
95.0854 C7H11+ 1 95.0855 -1.23
97.0074 C8H+ 1 97.0073 1.07
98.0964 C6H12N+ 1 98.0964 -0.67
99.0188 C3H3N2O2+ 1 99.0189 -1.25
99.0439 C5H7O2+ 1 99.0441 -1.27
99.0805 C6H11O+ 1 99.0804 0.29
101.0597 C5H9O2+ 1 101.0597 -0.45
104.0492 C7H6N+ 1 104.0495 -2.65
105.0334 C7H5O+ 1 105.0335 -0.87
105.0697 C8H9+ 1 105.0699 -1.68
106.065 C7H8N+ 1 106.0651 -1.09
107.0491 C7H7O+ 1 107.0491 -0.11
107.0855 C8H11+ 1 107.0855 -0.53
109.0644 C7H9O+ 1 109.0648 -3.13
109.101 C8H13+ 1 109.1012 -1.53
111.0232 C9H3+ 1 111.0229 2.55
115.0136 C3H3N2O3+ 1 115.0138 -2.07
115.0541 C9H7+ 1 115.0542 -1.19
117.0333 C8H5O+ 1 117.0335 -1.38
117.0697 C9H9+ 1 117.0699 -1.25
118.0648 C8H8N+ 1 118.0651 -2.67
119.0489 C8H7O+ 1 119.0491 -1.69
119.0854 C9H11+ 1 119.0855 -1.32
121.0648 C8H9O+ 1 121.0648 -0.26
123.023 C10H3+ 1 123.0229 0.35
123.0801 C8H11O+ 1 123.0804 -2.94
126.0911 C7H12NO+ 1 126.0913 -1.59
128.0618 C10H8+ 1 128.0621 -1.65
129.0698 C10H9+ 1 129.0699 -0.67
131.0855 C10H11+ 1 131.0855 -0.36
132.0441 C8H6NO+ 1 132.0444 -2.12
133.0521 C8H7NO+ 1 133.0522 -1.09
134.0599 C8H8NO+ 1 134.06 -1.27
134.0962 C9H12N+ 1 134.0964 -1.46
143.0728 C10H9N+ 1 143.073 -1.05
144.0807 C10H10N+ 1 144.0808 -0.8
145.0282 C9H5O2+ 1 145.0284 -1.21
145.0646 C10H9O+ 1 145.0648 -1.46
145.101 C11H13+ 1 145.1012 -1.29
147.0808 C10H11O+ 1 147.0804 2.78
154.065 C11H8N+ 1 154.0651 -0.82
155.0601 C10H7N2+ 1 155.0604 -2.03
162.0911 C10H12NO+ 1 162.0913 -1.17
172.0754 C11H10NO+ 1 172.0757 -1.86
175.0015 C7HN3O3+ 1 175.0012 1.19
177.0657 C9H9N2O2+ 1 177.0659 -0.98
187.0749 C12H11O2+ 1 187.0754 -2.38
205.0607 C10H9N2O3+ 1 205.0608 -0.53
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
51.0228 337.2 6
53.0385 1941.5 36
55.0178 3828.8 71
55.0542 9606.5 179
56.0494 8721.5 163
57.0335 4066.5 76
57.0698 3498.3 65
59.0491 12301.9 230
65.0384 320.5 6
67.0541 2587.4 48
69.0333 2669.6 49
69.0699 4014.6 75
71.049 1855.2 34
71.0853 497.5 9
73.0282 1389.3 26
73.0645 305.6 5
76.0391 352.7 6
77.0383 660.4 12
79.0541 6553.8 122
81.0333 373.7 6
81.0697 4782.8 89
83.049 1171.4 21
83.0853 2937.9 55
84.0806 3830.7 71
87.044 615.4 11
88.0392 2021.2 37
89.0384 4294.3 80
91.0542 35582.4 666
93.0697 726.7 13
95.049 4156.7 77
95.0854 1650.8 30
97.0074 639 11
98.0964 2682.9 50
99.0188 3153.8 59
99.0439 1442.2 27
99.0805 1118.9 20
101.0597 362.3 6
104.0492 1652.9 30
105.0334 32726.6 612
105.0697 3244.9 60
106.065 32789.9 614
107.0491 1255 23
107.0855 684.9 12
109.0644 429 8
109.101 612.8 11
111.0232 338.5 6
115.0136 347 6
115.0541 4172.4 78
117.0333 3982.7 74
117.0697 33755.9 632
118.0648 1647.4 30
119.0489 615.2 11
119.0854 6779.2 126
121.0648 330.8 6
123.023 528.2 9
123.0801 353.6 6
126.0911 1757.1 32
128.0618 1263.9 23
129.0698 4411.3 82
131.0855 1551.2 29
132.0441 653.8 12
133.0521 53346.6 999
134.0599 21597.9 404
134.0962 14937.5 279
143.0728 1180.8 22
144.0807 36506 683
145.0282 10074.5 188
145.0646 2988.4 55
145.101 1238.1 23
147.0808 397.2 7
154.065 1299.7 24
155.0601 1210.1 22
162.0911 30846.2 577
172.0754 2373.1 44
175.0015 386.3 7
177.0657 21479.1 402
187.0749 362.4 6
205.0607 1353.5 25
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