ACCESSION: MSBNK-Eawag-EQ290006
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001i-9200000000-ce1557b00fef7fd84ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
53.0386 C4H5+ 1 53.0386 0.63
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 0.61
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 0.21
64.0182 C4H2N+ 1 64.0182 0.07
68.0131 C3H2NO+ 1 68.0131 0
78.0339 C5H4N+ 1 78.0338 0.31
79.0416 C5H5N+ 1 79.0417 -0.26
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 -0.01
82.0287 C4H4NO+ 1 82.0287 -0.73
90.0339 C6H4N+ 1 90.0338 0.6
96.0444 C5H6NO+ 1 96.0444 -0.11
106.0288 C6H4NO+ 1 106.0287 0.28
107.0366 C6H5NO+ 1 107.0366 0.42
108.0444 C6H6NO+ 1 108.0444 0
124.0393 C6H6NO2+ 1 124.0393 -0.28
136.0506 C6H6N3O+ 1 136.0505 0.6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0151 793712.9 5
51.0229 1221635.6 8
53.0386 51630340 370
54.0339 13043041 93
55.0179 267335.7 1
56.0495 852798.6 6
62.0151 543857 3
63.0229 25068908 180
64.0182 1109277 7
68.0131 3347610.2 24
78.0339 1353869.5 9
79.0416 905696.1 6
80.0494 139114048 999
81.0335 23987440 172
82.0287 407223.8 2
90.0339 8389980 60
96.0444 1227172.4 8
106.0288 756348.8 5
107.0366 1489626.9 10
108.0444 4389801.5 31
124.0393 297914.3 2
136.0506 56885120 408
//
