ACCESSION: MSBNK-Eawag-EQ290008
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0w29-9000000000-7a4d753437b98341caa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.86
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 0.16
56.0495 C3H6N+ 1 56.0495 0.26
61.0073 C5H+ 1 61.0073 0.55
62.0151 C5H2+ 1 62.0151 0.3
63.0229 C5H3+ 1 63.0229 0.21
64.0182 C4H2N+ 1 64.0182 0.07
65.0021 C4HO+ 1 65.0022 -1.71
65.026 C4H3N+ 1 65.026 -0.01
65.0386 C5H5+ 1 65.0386 0.67
66.0339 C4H4N+ 1 66.0338 0.82
67.9892 C3O2+ 1 67.9893 -0.45
68.0131 C3H2NO+ 1 68.0131 -0.3
78.0338 C5H4N+ 1 78.0338 -0.07
79.0179 C5H3O+ 1 79.0178 0.49
79.0416 C5H5N+ 1 79.0417 -0.51
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 0.23
90.0339 C6H4N+ 1 90.0338 1.05
93.021 C5H3NO+ 1 93.0209 0.48
94.0291 C5H4NO+ 1 94.0287 3.72
96.0445 C5H6NO+ 1 96.0444 0.83
106.0285 C6H4NO+ 1 106.0287 -2.27
107.0366 C6H5NO+ 1 107.0366 0.04
136.0506 C6H6N3O+ 1 136.0505 0.82
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 2373730.5 59
51.023 4500499 112
52.0182 1068833.1 26
52.0308 1701039.5 42
53.0386 39796044 999
54.0339 9777365 245
55.0179 828060.1 20
56.0495 262545.5 6
61.0073 999831.1 25
62.0151 6355908.5 159
63.0229 37597532 943
64.0182 5383204.5 135
65.0021 68124.3 1
65.026 466959.5 11
65.0386 280771.8 7
66.0339 266071.5 6
67.9892 394507.9 9
68.0131 1138734.2 28
78.0338 2608261.5 65
79.0179 75960.7 1
79.0416 705012.9 17
80.0495 17647426 443
81.0335 5703523 143
90.0339 676763.2 16
93.021 217731.4 5
94.0291 58788.2 1
96.0445 135336.7 3
106.0285 75907.2 1
107.0366 85495.6 2
136.0506 359556.2 9
//
