ACCESSION: MSBNK-Eawag-EQ318306
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; 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 3183
CH$NAME: 1-(Methoxymethyl)-1H-benzotriazole
CH$NAME: 1-(methoxymethyl)benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H9N3O
CH$EXACT_MASS: 163.07456
CH$SMILES: n1nn(c2ccccc12)COC
CH$IUPAC: InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3
CH$LINK: CAS
71878-80-3
CH$LINK: PUBCHEM
CID:542390
CH$LINK: INCHIKEY
QEIXBXXKTUNWDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
472332
CH$LINK: COMPTOX
DTXSID10337399
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 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0818
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$SPLASH: splash10-056s-9400000000-3b88111356c70f8e3df9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.023 C4H3+ 1 51.0229 1.05
53.0386 C4H5+ 1 53.0386 1.01
55.0178 C3H3O+ 1 55.0178 -0.38
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 -0.48
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 1 78.0464 0.24
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.18
81.0336 C5H5O+ 1 81.0335 0.85
91.0417 C6H5N+ 1 91.0417 0.87
93.0574 C6H7N+ 1 93.0573 0.64
94.0413 C6H6O+ 1 94.0413 -0.17
95.0492 C6H7O+ 1 95.0491 0.93
96.0444 C5H6NO+ 1 96.0444 -0.21
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.91
106.0652 C7H8N+ 1 106.0651 0.7
111.044 C6H7O2+ 1 111.0441 -0.59
120.0445 C7H6NO+ 1 120.0444 1.08
132.0557 C7H6N3+ 1 132.0556 0.81
134.0713 C7H8N3+ 1 134.0713 0.57
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0151 799102.2 23
51.023 5644481 168
53.0386 10080183 301
55.0178 199947.2 5
64.0307 279617.6 8
65.0386 3273529.8 97
66.0464 817810.4 24
77.0386 24071196 719
78.0339 1819009 54
78.0464 5556111.5 165
79.0543 15556519 464
80.0495 513917.6 15
81.0336 1044749.8 31
91.0417 6067735 181
93.0574 1115045.5 33
94.0413 188284.6 5
95.0492 33440130 999
96.0444 525133.6 15
104.0495 2786179 83
105.0448 17605416 525
106.0652 7843034 234
111.044 112551.1 3
120.0445 4750779 141
132.0557 284203.9 8
134.0713 17921224 535
//
