ACCESSION: MSBNK-Eawag-EQ290009
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 2900
CH$NAME: 4-Hydroxybenzotriazole
CH$NAME: 1,2-dihydrobenzotriazol-4-one
CH$NAME: 2H-benzotriazol-4-ol
CH$NAME: 4-Hydroxy-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.04326178
CH$SMILES: C1=CC2=NNN=C2C(=C1)O
CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
CH$LINK: CAS
26725-51-9
CH$LINK: CHEMSPIDER
10607767
CH$LINK: COMPTOX
DTXSID90374722
CH$LINK: INCHIKEY
JMTMSDXUXJISAY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:135399369
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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.0505
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505
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$SPLASH: splash10-0ik9-9000000000-89fc30a2701c9cb7537f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 0.66
52.0308 C4H4+ 1 52.0308 0.74
53.0386 C4H5+ 1 53.0386 0.82
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.71
56.0495 C3H6N+ 1 56.0495 -0.1
61.0073 C5H+ 1 61.0073 0.39
62.0151 C5H2+ 1 62.0151 0.46
63.0229 C5H3+ 1 63.0229 0.21
64.0182 C4H2N+ 1 64.0182 0.07
65.0022 C4HO+ 1 65.0022 -0.02
65.026 C4H3N+ 1 65.026 0.61
65.0386 C5H5+ 1 65.0386 0.36
66.0339 C4H4N+ 1 66.0338 0.67
67.9892 C3O2+ 1 67.9893 -0.6
68.0131 C3H2NO+ 1 68.0131 0.15
78.0338 C5H4N+ 1 78.0338 0.19
79.0179 C5H3O+ 1 79.0178 1.38
79.0417 C5H5N+ 1 79.0417 1
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 -0.14
90.034 C6H4N+ 1 90.0338 1.38
93.021 C5H3NO+ 1 93.0209 0.48
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0151 2105685.8 69
51.023 4116154.2 135
52.0182 1606311.5 53
52.0308 1639937 54
53.0386 18479688 610
54.0339 5907810 195
55.0179 656033.2 21
56.0495 80011 2
61.0073 2101514 69
62.0151 12872296 424
63.0229 30261124 999
64.0182 5141758 169
65.0022 73014.9 2
65.026 705949.5 23
65.0386 132522 4
66.0339 106446.2 3
67.9892 430088.4 14
68.0131 557135 18
78.0338 3251909.8 107
79.0179 114695.9 3
79.0417 222774.4 7
80.0495 4580449 151
81.0335 1542796.8 50
90.034 60185.1 1
93.021 118465.2 3
//
