ACCESSION: MSBNK-Eawag-EQ318304
RECORD_TITLE: 1-(Methoxymethyl)-1H-benzotriazole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-001i-3900000000-16cea3c380f3817fcd78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.23
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 1.2
55.0178 C3H3O+ 1 55.0178 -0.57
65.0386 C5H5+ 1 65.0386 0.82
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 1.34
78.0464 C6H6+ 1 78.0464 0.62
79.0543 C6H7+ 1 79.0542 0.42
80.0497 C5H6N+ 1 80.0495 2.55
81.0335 C5H5O+ 1 81.0335 -0.39
91.0417 C6H5N+ 1 91.0417 0.43
91.0543 C7H7+ 1 91.0542 0.59
93.0575 C6H7N+ 1 93.0573 1.82
94.0415 C6H6O+ 1 94.0413 1.74
95.0492 C6H7O+ 1 95.0491 0.93
96.0444 C5H6NO+ 1 96.0444 0.31
104.0495 C7H6N+ 1 104.0495 0.71
105.0448 C6H5N2+ 1 105.0447 0.91
106.0652 C7H8N+ 1 106.0651 0.8
109.0647 C7H9O+ 1 109.0648 -0.65
119.0477 C6H5N3+ 1 119.0478 -0.74
120.0445 C7H6NO+ 1 120.0444 1
121.0524 C7H7NO+ 1 121.0522 1.86
132.0558 C7H6N3+ 1 132.0556 1.11
134.0714 C7H8N3+ 1 134.0713 0.72
164.0822 C8H10N3O+ 1 164.0818 1.9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
50.015 226852 1
51.0229 877618.1 6
53.0386 5966046 46
55.0178 158099.4 1
65.0386 2299741.2 17
77.0386 16784132 130
78.0339 172800.2 1
78.0464 2990032.5 23
79.0543 19810508 153
80.0497 140268.9 1
81.0335 677861.8 5
91.0417 1173602.9 9
91.0543 811822.6 6
93.0575 1729328.8 13
94.0415 692838.3 5
95.0492 24804654 192
96.0444 568772.1 4
104.0495 15682396 121
105.0448 12996833 100
106.0652 17466582 135
109.0647 145656.7 1
119.0477 154646.9 1
120.0445 5477246 42
121.0524 1864212.9 14
132.0558 13931676 107
134.0714 128884048 999
164.0822 1083750 8
//
