ACCESSION: MSBNK-Athens_Univ-AU250505
RECORD_TITLE: Promethazin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2505
CH$NAME: Promethazin
CH$NAME: Promethazine
CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20N2S
CH$EXACT_MASS: 284.1347196
CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
CH$LINK: CAS
60-87-7
CH$LINK: CHEBI
8461
CH$LINK: KEGG
C07404
CH$LINK: PUBCHEM
CID:4927
CH$LINK: INCHIKEY
PWWVAXIEGOYWEE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4758
CH$LINK: COMPTOX
DTXSID7023518
AC$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.318 min
AC$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 285.1412
MS$FOCUSED_ION: PRECURSOR_M/Z 285.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0002-0910000000-7f39cffb9452f7ec5fc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0538 C10H7+ 1 127.0542 -3.56
128.0488 C9H6N+ 1 128.0495 -5.56
130.064 C9H8N+ 1 130.0651 -8.42
136.0209 C7H6NS+ 2 136.0215 -4.56
140.0479 C10H6N+ 1 140.0495 -11.08
147.0249 C9H7S+ 2 147.0263 -9.18
148.0208 C8H6NS+ 2 148.0215 -5.17
153.0556 C11H7N+ 1 153.0573 -11.3
154.064 C11H8N+ 1 154.0651 -7.56
155.0665 C10[13]CH8N+ 1 155.069 -16.1
162.0359 C9H8NS+ 2 162.0372 -7.88
165.0684 C13H9+ 1 165.0699 -8.98
166.0639 C12H8N+ 1 166.0651 -7.19
167.0703 C12H9N+ 1 167.073 -15.82
171.0251 C14H3+ 2 171.0229 12.46
172.026 C13[13]CH3+ 1 172.0268 -4.87
180.0799 C13H10N+ 2 180.0808 -4.94
191.0718 C14H9N+ 2 191.073 -6.24
192.08 C14H10N+ 2 192.0808 -4.14
193.0871 C14H11N+ 1 193.0886 -7.56
194.0906 C13[13]CH11N+ 1 194.0925 -9.86
196.0211 C12H6NS+ 2 196.0215 -2.37
197.0283 C12H7NS+ 2 197.0294 -5.53
198.0364 C12H8NS+ 2 198.0372 -4.24
199.0395 C11[13]CH8NS+ 1 199.0411 -8.24
200.0319 C12H8N[34]S+ 1 200.0335 -8.09
206.0959 C15H12N+ 2 206.0964 -2.55
207.0998 C14[13]CH12N+ 1 207.1003 -2.39
208.1104 C15H14N+ 2 208.1121 -8.27
223.0433 C17H5N+ 2 223.0417 7.24
224.0519 C14H10NS+ 2 224.0528 -4.37
225.0584 C17H7N+ 2 225.0573 4.91
226.049 C14H10N[34]S+ 1 226.0492 -1
226.0606 C16[13]CH7N+ 1 226.0612 -2.78
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
127.0538 1960 9
128.0488 4208 20
130.064 3504 17
136.0209 2092 10
140.0479 1676 8
147.0249 1220 5
148.0208 1476 7
153.0556 2116 10
154.064 56704 275
155.0665 9084 44
162.0359 5268 25
165.0684 1512 7
166.0639 14148 68
167.0703 3940 19
171.0251 16940 82
172.026 3464 16
180.0799 3184 15
191.0718 1132 5
192.08 1912 9
193.0871 7176 34
194.0906 1240 6
196.0211 2056 9
197.0283 18952 91
198.0364 205884 999
199.0395 33544 162
200.0319 8020 38
206.0959 14560 70
207.0998 3776 18
208.1104 1220 5
223.0433 4220 20
224.0519 17620 85
225.0584 11124 53
226.049 1160 5
226.0606 1352 6
//
