ACCESSION: MSBNK-UFZ-UA004205
RECORD_TITLE: Trinitrotoluene; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 42
CH$NAME: Trinitrotoluene
CH$NAME: 2-methyl-1,3,5-trinitrobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5N3O6
CH$EXACT_MASS: 227.0178
CH$SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
CH$LINK: CAS
118-96-7
CH$LINK: KEGG
C16391
CH$LINK: PUBCHEM
CID:8376
CH$LINK: INCHIKEY
SPSSULHKWOKEEL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8073
CH$LINK: COMPTOX
DTXSID7024372
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 227.0184
MS$FOCUSED_ION: PRECURSOR_M/Z 227.0184
MS$FOCUSED_ION: PRECURSOR_TYPE [M]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-03di-0890000000-f022cff7bafbe3946255
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0193 C5H2N- 1 76.0193 0.62
88.0193 C6H2N- 1 88.0193 0.31
89.0145 C5HN2- 1 89.0145 0.21
91.0303 C5H3N2- 1 91.0302 0.97
92.0141 C5H2NO- 1 92.0142 -1.27
93.0221 C5H3NO- 1 93.022 0.62
94.0298 C5H4NO- 1 94.0298 -0.08
96.0092 C4H2NO2- 1 96.0091 0.81
101.0145 C6HN2- 1 101.0145 -0.11
105.022 C6H3NO- 1 105.022 -0.02
106.0299 C6H4NO- 1 106.0298 0.21
109.0169 C5H3NO2- 1 109.0169 -0.34
119.0251 C6H3N2O- 1 119.0251 -0.22
120.0091 C6H2NO2- 1 120.0091 0.07
120.0218 C7H4O2- 1 120.0217 0.93
121.0296 C7H5O2- 1 121.0295 0.64
122.0248 C6H4NO2- 1 122.0248 0.39
123.02 C5H3N2O2- 1 123.02 0.24
123.0327 C6H5NO2- 1 123.0326 0.84
124.0279 C5H4N2O2- 1 124.0278 0.52
133.0171 C7H3NO2- 1 133.0169 1.15
134.0121 C6H2N2O2- 1 134.0122 -0.19
134.0248 C7H4NO2- 1 134.0248 0.06
135.0201 C6H3N2O2- 1 135.02 0.88
136.0279 C6H4N2O2- 1 136.0278 0.54
137.0245 C7H5O3- 1 137.0244 0.53
139.0276 C6H5NO3- 1 139.0275 0.71
141.0305 C5H5N2O3- 1 141.0306 -0.32
146.0127 C7H2N2O2- 1 146.0122 3.38
150.0072 C6H2N2O3- 1 150.0071 0.8
150.0197 C7H4NO3- 1 150.0197 0.09
151.015 C6H3N2O3- 1 151.0149 0.36
152.0228 C6H4N2O3- 1 152.0227 0.26
153.0306 C6H5N2O3- 1 153.0306 0.09
154.0146 C6H4NO4- 1 154.0146 0.12
155.0101 C5H3N2O4- 1 155.0098 1.61
163.015 C7H3N2O3- 1 163.0149 0.46
164.0102 C6H2N3O3- 1 164.0102 0.4
166.0258 C6H4N3O3- 1 166.0258 0.15
167.0099 C6H3N2O4- 1 167.0098 0.36
167.0225 C7H5NO4- 1 167.0224 0.32
168.0178 C6H4N2O4- 1 168.0177 0.56
169.0255 C6H5N2O4- 1 169.0255 0.18
179.0099 C7H3N2O4- 1 179.0098 0.17
180.0177 C7H4N2O4- 1 180.0177 0.14
181.0129 C6H3N3O4- 1 181.0129 0.14
181.0254 C7H5N2O4- 1 181.0255 -0.22
182.0207 C6H4N3O4- 1 182.0207 0.06
192.0046 C7H2N3O4- 1 192.0051 -2.7
197.0079 C6H3N3O5- 1 197.0078 0.31
197.0203 C7H5N2O5- 1 197.0204 -0.33
198.0156 C6H4N3O5- 1 198.0156 -0.22
209.0077 C7H3N3O5- 1 209.0078 -0.66
210.0155 C7H4N3O5- 1 210.0156 -0.78
210.9995 C7H3N2O6- 1 210.9997 -0.71
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
76.0193 4373.4 1
88.0193 26372.1 6
89.0145 23194.2 5
91.0303 9685.2 2
92.0141 4659.4 1
93.0221 22791.4 5
94.0298 10227.1 2
96.0092 5336.9 1
101.0145 7097.6 1
105.022 5764.7 1
106.0299 6800.7 1
109.0169 8065.2 1
119.0251 8369.4 2
120.0091 30980.2 7
120.0218 8252 1
121.0296 13116 3
122.0248 16470.6 3
123.02 140236.7 33
123.0327 12310 2
124.0279 29358.3 7
133.0171 5455.6 1
134.0121 5293.5 1
134.0248 17237.3 4
135.0201 34045 8
136.0279 64705.7 15
137.0245 656433.7 157
139.0276 12289.8 2
141.0305 5418.2 1
146.0127 4632.6 1
150.0072 8534.2 2
150.0197 8954.1 2
151.015 298499.4 71
152.0228 192855.8 46
153.0306 8385.2 2
154.0146 6517.5 1
155.0101 6005.6 1
163.015 63810.1 15
164.0102 92998.1 22
166.0258 38910.6 9
167.0099 185589.8 44
167.0225 91457.9 21
168.0178 68284.4 16
169.0255 124872.6 29
179.0099 64362.3 15
180.0177 142219 34
181.0129 85814.3 20
181.0254 41429.3 9
182.0207 54389.8 13
192.0046 7826.5 1
197.0079 226791.7 54
197.0203 1042973.7 249
198.0156 71986.5 17
209.0077 17253 4
210.0155 4174341.8 999
210.9995 17844.6 4
//
