ACCESSION: MSBNK-Athens_Univ-AU405406
RECORD_TITLE: 5,6-dimethyl-1H-benzotriazole; LC-ESI-QTOF; MS2; CE: RAMP 16.1-24.2 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4054
CH$NAME: 5,6-dimethyl-1H-benzotriazole
CH$NAME: 5,6-Dimethylbenzotriazole
CH$NAME: 5,6-dimethyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H9N3
CH$EXACT_MASS: 147.0796473
CH$SMILES: Cc1cc2c(cc1C)nn[nH]2
CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
CH$LINK: CAS
4184-79-6
CH$LINK: PUBCHEM
CID:77849
CH$LINK: INCHIKEY
MVPKIPGHRNIOPT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
70242
CH$LINK: COMPTOX
DTXSID70881186
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 16.1-24.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.871 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 148.0865
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0002-4900000000-6c27f2b90fac42951475
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0377 C4H5+ 1 53.0386 -17.3
54.0328 C3H4N+ 1 54.0338 -19.15
65.0374 C5H5+ 1 65.0386 -18.44
67.053 C5H7+ 1 67.0542 -18.6
77.0375 C6H5+ 1 77.0386 -13.86
78.0454 C6H6+ 1 78.0464 -12.45
79.0533 C6H7+ 1 79.0542 -12.13
80.0481 C5H6N+ 1 80.0495 -16.75
81.0556 C5H7N+ 1 81.0573 -20.88
91.0536 C7H7+ 1 91.0542 -7.35
92.0493 C6H6N+ 1 92.0495 -1.38
92.0561 C6[13]CH7+ 1 92.0581 -21.91
93.0568 C6H7N+ 1 93.0573 -5.28
93.0691 C7H9+ 1 93.0699 -8.7
94.0642 C6H8N+ 1 94.0651 -10.05
94.0725 C6[13]CH9+ 1 94.0738 -14.07
95.0484 C4H5N3+ 1 95.0478 6.19
96.0525 C3[13]CH5N3+ 1 96.0517 8.8
103.0541 C8H7+ 1 103.0542 -1.18
104.0496 C7H6N+ 1 104.0495 1.34
105.0449 C6H5N2+ 1 105.0447 1.64
105.0566 C7H7N+ 1 105.0573 -6.66
118.0639 C8H8N+ 1 118.0651 -10.75
119.0716 C8H9N+ 1 119.073 -11.51
120.0798 C8H10N+ 1 120.0808 -7.8
121.0831 C7[13]CH10N+ 1 121.0847 -13.22
148.0862 C8H10N3+ 1 148.0869 -4.82
149.0891 C7[13]CH10N3+ 1 149.0908 -11.55
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0377 6056 26
54.0328 2248 9
65.0374 4636 20
67.053 1788 7
77.0375 5052 22
78.0454 1764 7
79.0533 4888 21
80.0481 5640 24
81.0556 1312 5
91.0536 26936 118
92.0493 2044 9
92.0561 1876 8
93.0568 4472 19
93.0691 43336 191
94.0642 3708 16
94.0725 3004 13
95.0484 21744 95
96.0525 1508 6
103.0541 9644 42
104.0496 1252 5
105.0449 10476 46
105.0566 3240 14
118.0639 2896 12
119.0716 4588 20
120.0798 17556 77
121.0831 1256 5
148.0862 226656 999
149.0891 27588 121
//
