MassBank Record: MSBNK-BAFG-CSL2311108901
ACCESSION: MSBNK-BAFG-CSL2311108901
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Nitrendipine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H20N2O6
CH$EXACT_MASS: 360.1321
CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C
CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
CH$LINK: CAS
39562-70-4
CH$LINK: INCHIKEY
PVHUJELLJLJGLN-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.373 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0gdi-0192000000-be77694f825053aea0f4
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
67.0247 4.3 72
128.0619 0.7 11
129.0356 0.7 11
134.0587 1.2 20
139.053 0.8 13
140.0641 1.8 30
141.0702 1.2 20
150.0161 0.7 11
151.0582 0.7 11
152.06 0.9 15
153.0716 1.2 20
154.0421 0.6 10
154.0682 0.9 15
165.0725 1.4 23
166.0652 1.5 25
166.0835 1.1 18
167.0719 2.1 35
168.0787 11.5 194
170.0601 0.6 10
170.097 0.6 10
171.1031 1.7 28
176.0334 1.8 30
178.0491 0.9 15
178.0643 0.8 13
179.0709 1.2 20
180.0803 8.9 150
181.0675 1 16
181.0871 6.9 116
182.0961 7.3 123
183.1042 5.3 89
184.0721 0.7 11
185.0688 0.6 10
186.0495 0.6 10
189.0608 0.7 11
192.0706 1.2 20
194.0618 1.3 21
195.0637 1 16
196.0741 6 101
197.0838 1.9 32
198.0932 3.6 60
199.0864 0.6 10
199.0985 0.6 10
200.0343 1.9 32
206.0607 1.1 18
207.0661 2.3 38
208.0745 12.2 205
209.0835 19 320
210.0897 31.3 528
211.0981 13.7 231
212.0692 2.9 48
214.0863 1.5 25
217.0589 1.8 30
221.0639 0.6 10
222.0489 0.9 15
222.0784 0.6 10
223.0867 1.6 27
224.0684 1.5 25
224.1005 0.7 11
225.0791 4.2 70
226.0857 40.2 678
227.0858 6.8 114
228.0911 1.3 21
235.0657 2.2 37
236.0711 11.2 188
237.0772 5.4 91
238.0763 4.3 72
238.0978 0.7 11
239.084 4.6 77
240.0643 1.9 32
240.0935 6.3 106
241.0624 1.7 28
241.1081 0.8 13
242.0787 3.6 60
249.0665 0.9 15
252.0739 0.7 11
253.072 15.4 259
254.0798 40.5 683
255.087 39.2 661
256.0931 2.8 47
257.0987 2 33
266.0694 2 33
267.0874 14.3 241
268.0951 20.3 342
269.1043 38.8 654
270.0821 2.4 40
270.1071 0.8 13
281.0972 2.3 38
281.1147 0.6 10
282.1128 1.9 32
283.0731 19.3 325
283.1143 2.9 48
284.079 11.1 187
287.0989 0.8 13
297.0837 1.3 21
298.0957 12.3 207
299.064 0.8 13
301.0811 24.7 416
312.1093 2.2 37
313.0814 1.8 30
315.0989 59.2 999
329.1134 43.4 732
//
system version 2.2.8-SNAPSHOT