ACCESSION: MSBNK-Eawag-EA033814
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 338
CH$NAME: Antipyrine
CH$NAME: Phenazone
CH$NAME: 1,5-dimethyl-2-phenyl-3-pyrazolone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.0950
CH$SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS
60-80-0
CH$LINK: CHEBI
31225
CH$LINK: KEGG
D01776
CH$LINK: PUBCHEM
CID:2206
CH$LINK: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2121
CH$LINK: COMPTOX
DTXSID6021117
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-01q1-0900000000-e6dcb2d1a0ca860186fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.71
58.065 C3H8N+ 1 58.0651 -1.48
96.0444 C5H6NO+ 1 96.0444 0.21
96.0682 C5H8N2+ 1 96.0682 0.21
103.054 C8H7+ 1 103.0542 -1.91
104.0495 C7H6N+ 1 104.0495 0.14
105.0699 C8H9+ 1 105.0699 -0.06
106.0651 C7H8N+ 1 106.0651 -0.24
111.0553 C5H7N2O+ 1 111.0553 -0.35
117.0573 C8H7N+ 1 117.0573 -0.09
117.0698 C9H9+ 1 117.0699 -0.91
118.0651 C8H8N+ 1 118.0651 -0.22
120.0808 C8H10N+ 1 120.0808 -0.13
129.0699 C10H9+ 1 129.0699 -0.13
130.0651 C9H8N+ 1 130.0651 -0.2
131.0729 C9H9N+ 1 131.073 -0.08
132.0807 C9H10N+ 1 132.0808 -0.5
133.0521 C8H7NO+ 1 133.0522 -0.94
133.076 C8H9N2+ 1 133.076 -0.56
134.0964 C9H12N+ 1 134.0964 -0.19
135.0552 C7H7N2O+ 1 135.0553 -0.66
144.0808 C10H10N+ 1 144.0808 -0.11
145.0648 C10H9O+ 1 145.0648 -0.15
145.0886 C10H11N+ 1 145.0886 -0.14
146.0838 C9H10N2+ 1 146.0838 -0.07
146.0964 C10H12N+ 1 146.0964 -0.31
147.0916 C9H11N2+ 1 147.0917 -0.44
148.0756 C9H10NO+ 1 148.0757 -0.27
149.0709 C8H9N2O+ 1 149.0709 -0.13
157.0522 C10H7NO+ 1 157.0522 -0.22
158.06 C10H8NO+ 1 158.06 -0.32
159.0916 C10H11N2+ 1 159.0917 -0.78
160.0993 C10H12N2+ 1 160.0995 -0.94
161.1073 C10H13N2+ 1 161.1073 -0.15
162.0913 C10H12NO+ 1 162.0913 -0.06
172.0756 C11H10NO+ 1 172.0757 -0.58
174.0787 C10H10N2O+ 1 174.0788 -0.37
189.1022 C11H13N2O+ 1 189.1022 0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0494 11890.3 7
58.065 11892 7
96.0444 20653.5 12
96.0682 35290.8 20
103.054 12506.3 7
104.0495 65036.1 38
105.0699 22353.4 13
106.0651 17331.6 10
111.0553 21469.9 12
117.0573 21110.8 12
117.0698 19454.7 11
118.0651 216696.6 128
120.0808 243139.5 144
129.0699 21917.2 13
130.0651 289574.3 172
131.0729 936342.2 556
132.0807 186264.5 110
133.0521 25539.2 15
133.076 90378.1 53
134.0964 22020.4 13
135.0552 42497.6 25
144.0808 714853.6 425
145.0648 83635.5 49
145.0886 14717.8 8
146.0838 553430.7 329
146.0964 488371.1 290
147.0916 503699.5 299
148.0756 137657.5 81
149.0709 16902.9 10
157.0522 8568.4 5
158.06 52643.2 31
159.0916 20149.3 11
160.0993 30560.1 18
161.1073 872575.1 518
162.0913 47246.6 28
172.0756 340812.1 202
174.0787 312068 185
189.1022 1680252.7 999
//
