ACCESSION: MSBNK-Eawag-EQ290005
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-001r-9500000000-1a81679f969c647d72d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 0.82
54.0339 C3H4N+ 1 54.0338 0.64
56.0495 C3H6N+ 1 56.0495 -0.28
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 0.7
68.0131 C3H2NO+ 1 68.0131 0.15
78.0339 C5H4N+ 1 78.0338 0.44
79.0416 C5H5N+ 1 79.0417 -0.13
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.11
82.0287 C4H4NO+ 1 82.0287 -0.37
90.0339 C6H4N+ 1 90.0338 0.6
96.0444 C5H6NO+ 1 96.0444 0.1
106.0288 C6H4NO+ 1 106.0287 0.28
107.0367 C6H5NO+ 1 107.0366 0.89
108.0444 C6H6NO+ 1 108.0444 0.18
124.0395 C6H6NO2+ 1 124.0393 1.57
136.0506 C6H6N3O+ 1 136.0505 0.6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.0151 425566.1 2
51.0229 794067.4 4
53.0386 32542374 200
54.0339 12214204 75
56.0495 499048.7 3
63.023 13373298 82
64.0182 283732.2 1
68.0131 2717658.8 16
78.0339 925349.3 5
79.0416 323226.1 1
80.0494 162151696 999
81.0335 22752418 140
82.0287 318358 1
90.0339 9177716 56
96.0444 1032564.2 6
106.0288 1143108.2 7
107.0367 1189524.9 7
108.0444 7392743 45
124.0395 331407.2 2
136.0506 153731200 947
//
